GENERAL INFO
Title:
Int3a-trans
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/450
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 75 H 92 Al 2 Cl 1 N 2 O 10
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3793.33015593
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.1629
-24.2552
5.3543
25.3701
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-645.9361
-743.8482
-606.1268
45.3103
-35.1671
41.5680
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3793.33015593
Eh
Zero-point correction
1.495512
Eh
Thermal correction to Energy
1.585455
Eh
Thermal correction to Enthalpy
1.586399
Eh
Thermal correction to Gibbs Free Energy
1.369324
Eh
Sum of electronic and zero-point Energies
-3791.834644
Eh
Sum of electronic and thermal Energies
-3791.744701
Eh
Sum of electronic and thermal Enthalpies
-3791.743757
Eh
Sum of electronic and thermal Free Energies
-3791.960832
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-32.5878
-16.5445
-9.6954
-7.9647
10.3775
14.2537
18.7054
21.2790
22.0357
26.2354
30.1839
32.7095
36.4681
39.4392
40.9382
44.4045
46.6117
47.9841
50.4387
53.0971
53.8130
55.1046
58.2841
58.9901
61.4616
63.2454
67.1740
70.5074
71.9458
74.4065
76.9865
83.3217
88.5724
89.9506
93.0003
94.8071
98.3182
106.3727
110.6976
116.1838
123.2900
129.8616
132.1299
139.4818
143.4377
144.9075
145.9225
150.6617
154.2094
160.4904
164.1710
167.5915
167.7719
169.1956
171.7225
172.5803
175.7458
176.1623
180.0644
186.6177
187.2739
189.2756
191.6203
192.4179
193.5017
200.3832
201.6050
207.0910
210.7308
215.0080
216.2612
218.5174
220.9221
222.1584
226.3142
231.4216
238.8466
247.5685
255.8959
262.6466
263.8411
265.7877
268.0520
269.3598
274.0660
274.6723
275.3255
280.8357
282.0912
286.7778
288.8500
289.1108
302.0048
305.2886
309.4315
319.4407
320.4072
331.2806
334.7298
336.5404
339.9209
341.3766
342.3649
345.0478
346.8127
350.0422
353.4101
356.8079
360.4411
361.6029
365.4294
366.0163
368.0295
378.0441
385.0022
387.4475
392.6163
407.1031
411.7097
413.7401
416.4145
420.0362
421.3063
425.5982
435.3202
439.8881
443.4719
446.3651
448.7772
450.5456
454.0585
461.2580
466.5003
490.5562
490.9534
492.5961
496.4651
503.4587
506.3514
508.3793
510.0435
510.6003
511.7983
513.2923
518.4125
519.2484
525.0898
526.2841
529.3929
532.6120
535.6717
539.1442
544.3058
558.3150
564.9926
567.7712
568.1558
568.4298
569.3836
569.7210
571.5144
572.5971
572.9687
579.1629
590.0285
599.2041
604.4674
614.4485
615.7735
624.1251
635.7082
641.6384
646.8589
650.8965
651.0535
674.6416
679.7728
689.6236
690.7713
696.7865
697.5777
712.8971
717.7336
719.5439
726.3326
742.1847
752.8377
756.2110
767.0484
767.5565
767.7424
770.0226
772.9583
785.5029
794.7923
820.4211
822.1867
831.3151
831.6192
832.7901
833.3018
834.1553
834.3538
838.5224
841.5230
843.1596
843.3330
847.5066
849.7902
851.7755
853.0782
854.7219
857.5509
858.0835
864.8428
866.1450
871.4540
873.6509
876.2294
878.8190
891.7149
909.2412
926.9338
932.4527
934.2108
936.6197
938.4253
946.0015
947.5300
948.1710
949.9017
954.8408
957.7022
958.4255
959.0303
960.1011
961.7757
962.9268
965.2995
973.7313
980.8530
982.6750
983.8989
984.4618
987.1471
988.2020
990.9453
1011.5398
1012.1852
1012.4413
1012.7269
1013.5454
1013.8831
1014.4189
1016.5879
1017.1777
1018.0598
1022.3927
1030.0816
1030.2543
1030.4344
1031.2342
1031.3564
1031.7484
1032.0566
1032.3966
1033.2154
1033.3640
1033.9185
1034.1468
1036.5958
1037.6182
1039.9927
1042.3399
1043.4072
1044.0650
1046.7423
1047.9907
1049.0398
1049.6694
1056.4358
1062.3359
1063.8326
1070.5456
1070.8144
1074.0376
1090.2962
1101.6580
1108.8841
1115.5752
1137.3323
1139.8018
1156.1297
1159.2786
1159.7382
1160.2833
1160.6890
1161.6013
1163.4202
1166.2758
1194.5057
1207.0577
1217.0408
1220.8382
1221.2959
1222.4114
1225.4959
1227.3326
1237.1127
1239.3562
1251.8503
1251.9547
1254.3783
1256.7598
1257.0616
1270.9669
1272.2128
1273.3678
1275.5854
1276.0441
1278.0299
1280.0973
1280.6388
1281.2805
1281.5528
1284.6534
1290.6221
1290.9005
1304.6932
1311.3702
1313.2526
1316.4296
1318.6785
1320.0906
1320.8663
1324.0141
1325.5932
1331.8089
1334.6159
1335.0378
1337.5048
1338.3309
1339.8388
1340.0117
1342.8131
1349.9253
1354.1674
1359.1979
1360.2463
1363.6781
1363.7279
1364.0825
1367.1719
1368.4166
1370.8575
1373.8535
1375.4422
1375.8760
1377.9292
1378.1261
1378.4798
1378.8058
1379.1895
1379.4695
1380.3796
1381.5427
1382.8037
1384.4842
1384.7270
1388.3634
1388.8759
1390.3062
1392.3982
1395.3079
1417.8928
1419.2423
1419.3059
1420.2355
1420.5640
1421.4256
1422.3523
1423.5103
1431.2849
1433.8083
1440.4482
1440.6356
1445.2564
1445.9910
1448.8634
1449.1657
1449.8751
1450.2240
1452.3642
1452.6658
1454.9419
1455.0650
1457.2323
1457.8155
1457.9401
1458.0615
1458.9331
1459.4685
1460.1777
1460.6058
1460.8815
1462.3750
1462.4851
1462.9984
1464.5282
1465.0333
1466.9451
1467.3817
1467.9485
1468.6558
1469.7143
1471.7885
1471.8493
1472.4452
1473.1922
1474.9460
1476.7207
1477.7128
1478.3083
1478.4189
1479.8041
1481.2619
1485.3871
1489.1782
1490.1027
1491.4719
1494.2961
1497.9363
1501.8280
1568.0992
1569.2169
1571.1416
1571.9336
1574.3912
1577.0867
1613.4009
1613.5163
1614.1419
1614.4145
1615.8984
1616.3585
1655.9830
1662.6224
1666.1000
2920.4562
2927.6960
2929.9801
2935.7411
2937.6025
2944.9497
2949.4691
2949.7384
2950.0387
2950.1062
2950.8099
2955.5495
2955.9864
2956.6048
2959.8329
2971.0266
2972.0033
2974.8298
2976.4753
2977.5419
2984.8976
2985.5710
2989.9157
2990.2538
2992.2761
2994.9942
2995.7666
3001.5599
3004.2861
3004.3616
3004.5728
3005.0186
3007.9478
3010.1532
3013.6394
3017.4553
3020.9404
3021.6988
3025.3474
3026.5365
3026.7876
3027.7165
3031.2720
3033.1995
3033.3441
3035.4794
3035.7795
3035.8007
3036.6560
3036.8426
3037.3942
3038.6137
3040.3798
3042.2154
3042.5892
3044.2827
3049.0241
3049.2836
3049.5169
3050.9151
3052.7255
3055.7943
3057.6754
3058.4203
3059.2037
3066.1317
3071.5088
3073.2807
3073.3897
3073.9158
3075.3726
3076.6788
3077.4004
3077.4306
3078.0610
3078.8924
3080.3280
3081.1341
3081.3741
3082.4714
3085.6364
3086.8871
3089.0126
3090.7536
3091.0541
3092.2434
3092.9411
3097.0110
3097.9737
3120.9352
3135.2818
3155.9042
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3731
-25.4524
5.1475
26.7383
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-639.0631
-761.3821
-590.6483
53.2422
-30.3200
40.7139
Report data
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