GENERAL INFO
Title:
Int4b-cis
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/545
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 49 H 62 Al 1 Cl 1 N 1 O 9
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:
-2652.73233618
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-15.1980
-44.3829
8.2926
47.6402
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-464.5031
-862.6145
-425.4089
-140.8940
19.7659
77.0519
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2652.73233618
Eh
Zero-point correction
1.006958
Eh
Thermal correction to Energy
1.068241
Eh
Thermal correction to Enthalpy
1.069185
Eh
Thermal correction to Gibbs Free Energy
0.911395
Eh
Sum of electronic and zero-point Energies
-2651.725378
Eh
Sum of electronic and thermal Energies
-2651.664096
Eh
Sum of electronic and thermal Enthalpies
-2651.663151
Eh
Sum of electronic and thermal Free Energies
-2651.820942
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.7150
-9.4981
12.4516
15.1475
20.3241
21.0030
28.3888
33.7114
39.7031
41.2561
48.6812
50.1871
52.4511
57.1734
60.9414
63.3647
68.7389
70.9315
76.8473
86.3182
90.4612
94.5237
100.3499
101.7090
104.2530
124.2436
125.5671
139.2490
140.8822
145.9419
154.5506
158.5381
163.8765
166.0123
172.4298
174.0038
175.6824
182.3377
183.6987
187.0430
197.1688
203.1630
208.3146
209.4712
215.5395
216.8636
217.1840
219.8284
223.7727
226.9717
234.7775
242.3888
256.2780
257.1066
263.8297
269.9941
272.1597
275.0711
282.4017
287.9359
290.3688
296.6010
302.2145
313.5356
319.2592
321.4707
323.8506
331.7013
336.0464
344.5146
348.1685
358.2993
359.7172
366.8793
367.6721
376.4483
391.7664
399.6414
409.1037
411.5455
420.8252
425.5400
426.0551
439.3407
444.5148
453.8684
456.0656
458.6387
471.8160
481.1664
491.0799
491.8061
499.9234
506.1881
507.4389
512.8992
520.0393
524.0380
530.6752
532.2993
544.5873
554.9648
559.7333
561.9528
566.2615
566.6389
572.2387
576.5794
589.4379
601.7227
606.0088
613.9429
618.2743
623.6441
650.3064
654.0169
684.4363
688.9412
692.3901
695.1893
704.3803
711.2059
744.0111
747.1167
748.6229
750.7207
758.4328
764.9689
767.7935
775.9565
781.0759
795.9652
804.8729
815.6178
816.6267
818.7854
828.2865
832.4245
833.6848
837.3915
846.6816
850.8481
853.2528
860.1055
860.6398
868.1198
875.9484
880.8967
883.5006
890.5113
909.3227
913.3206
927.8424
929.7737
930.9439
940.7346
946.3406
948.2361
955.2411
957.0077
958.3627
963.1000
978.3854
980.4694
981.8200
983.0403
994.0071
1008.2636
1010.8064
1011.6152
1012.6512
1012.8772
1018.3187
1023.0756
1023.3325
1028.7413
1029.3579
1030.2243
1030.6205
1032.1857
1033.2335
1035.8388
1036.2125
1040.4388
1042.1718
1044.2060
1046.8496
1049.6240
1056.2507
1057.7691
1070.7221
1075.6879
1100.2143
1104.2165
1115.0327
1127.6225
1148.9699
1156.0803
1160.5781
1160.6632
1161.4912
1171.8296
1174.5399
1200.1557
1209.1425
1217.2444
1223.9738
1227.5428
1230.5580
1234.0387
1237.1717
1243.1524
1245.3096
1257.6425
1260.6442
1260.9442
1266.6941
1272.4744
1276.1884
1277.6914
1282.8804
1289.2345
1291.5178
1294.2756
1308.6182
1309.2940
1316.9338
1323.3758
1327.5131
1331.9898
1333.4857
1335.0192
1335.5267
1341.8670
1349.0483
1354.8792
1363.3532
1365.7376
1367.9310
1370.2562
1374.2635
1376.6684
1376.7932
1377.0305
1377.8325
1379.1006
1380.2556
1380.8177
1381.3621
1382.1949
1383.7142
1385.2541
1386.4524
1399.6659
1414.4177
1418.1764
1419.6674
1419.9919
1422.3394
1443.2273
1443.8140
1447.6576
1449.1026
1450.6608
1452.1900
1455.7777
1456.5442
1456.8535
1457.1013
1457.7064
1457.8332
1459.5783
1460.4185
1463.2193
1466.3723
1467.4121
1468.5825
1469.2479
1471.3888
1474.3868
1476.3448
1477.0228
1477.3489
1478.2212
1479.4999
1480.3777
1483.3627
1489.0942
1492.1032
1494.0516
1498.5059
1563.5318
1564.2069
1567.3161
1614.1262
1615.0446
1616.8422
1654.3650
1668.0869
1760.3798
1858.1520
2931.4663
2943.5924
2945.9429
2947.0064
2947.6200
2949.5906
2956.3378
2960.4033
2968.8892
2972.1531
2973.5050
2974.3975
2985.0766
2986.9586
2992.9378
2994.5338
2994.5984
2997.3670
2999.6419
3000.4756
3013.5525
3015.8506
3020.2082
3024.7668
3026.4673
3027.1696
3028.3061
3028.3442
3033.4656
3033.5103
3035.1627
3035.9641
3037.3890
3044.8585
3046.6089
3048.4094
3048.7185
3049.9962
3058.7878
3061.5742
3062.5345
3064.6956
3067.1859
3068.4638
3069.8321
3070.5999
3071.6271
3072.6939
3075.6849
3076.2599
3078.7415
3080.3454
3081.3704
3083.9316
3089.2055
3090.5153
3099.0800
3103.4855
3117.6404
3124.3031
3171.2867
3189.7637
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.5527
-45.4265
6.9114
48.1987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-467.8054
-874.6780
-421.5625
-129.3110
18.3429
58.0940
Report data
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