GENERAL INFO
Title:
/Dimer/Al_Me_Cl/RO/Int1 Int1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1201
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 60 H 70 Al 2 Cl 1 N 2 O 7
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:
-2983.09480516
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
25.1699
-6.7375
-16.2920
30.7302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-618.1897
-501.8355
-561.0785
40.0501
108.3972
-26.3124
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2983.09480520
Eh
Zero-point correction
1.155780
Eh
Thermal correction to Energy
1.226831
Eh
Thermal correction to Enthalpy
1.227775
Eh
Thermal correction to Gibbs Free Energy
1.050395
Eh
Sum of electronic and zero-point Energies
-2981.939025
Eh
Sum of electronic and thermal Energies
-2981.867974
Eh
Sum of electronic and thermal Enthalpies
-2981.867030
Eh
Sum of electronic and thermal Free Energies
-2982.044410
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-57.5673
-6.1051
11.9498
15.5323
24.0098
28.5895
30.9943
35.0084
35.6651
39.4559
44.2815
45.5829
49.6099
51.6406
56.7315
57.1509
58.1124
63.0451
66.8341
70.6757
71.5309
73.4836
76.7836
83.3649
89.5053
90.8559
97.0311
98.3514
101.8153
106.7224
114.4879
115.2786
121.6894
130.2139
131.5835
149.3234
154.7616
157.3458
166.5040
171.1826
173.2885
176.4237
177.8470
181.5666
184.3022
190.9584
192.7364
192.9935
196.0847
199.6375
204.1698
208.2392
210.2162
215.2591
225.4553
233.1219
237.2527
240.2020
242.1914
247.1550
254.9830
259.7095
261.2107
266.8068
268.3597
271.6325
274.7597
275.6821
282.1776
283.9220
286.3357
294.2686
301.2606
306.8439
309.2967
320.7563
325.9571
326.9378
330.5453
337.5299
346.8005
347.8095
351.8119
353.4736
365.1460
371.9206
377.1830
382.2192
386.0206
395.7094
398.3171
405.9180
423.7447
430.2302
438.9049
441.1164
445.3628
449.1132
462.3481
463.0282
467.0809
474.2735
490.6111
493.7316
498.5157
500.7159
502.6215
506.7002
510.7848
514.1932
519.9543
521.2670
525.2666
526.2329
536.3435
537.3932
541.1484
544.5089
547.5768
558.3074
564.6786
567.8166
568.5112
569.6587
571.6830
573.5176
576.5391
580.6916
592.5370
593.7812
601.4846
602.8368
609.7619
620.7073
630.2695
649.9018
652.1961
660.9438
680.6064
684.1957
692.4499
697.8695
701.7880
751.7945
752.5629
757.1192
758.6079
762.0326
770.2288
784.0820
794.2201
797.3614
806.0574
808.8795
821.6295
823.8885
828.6577
829.3127
830.7357
832.4810
835.5726
837.7216
839.7614
844.2458
844.5752
845.5293
853.8988
856.1082
858.0401
858.4178
866.0470
875.8951
876.4875
916.7984
925.0877
931.1036
932.1954
939.6454
946.1386
947.3346
955.1978
957.8025
958.7095
959.9132
965.6242
966.1106
968.4698
974.1261
975.9058
981.2802
986.1921
1007.5768
1009.7676
1011.2185
1012.5023
1013.1468
1013.4096
1016.9419
1018.1049
1027.0222
1029.8810
1030.3076
1031.3649
1031.5663
1031.6836
1031.9567
1033.5538
1034.0082
1034.3661
1034.4658
1034.8864
1035.6232
1037.5329
1037.9490
1038.2200
1043.0122
1046.9018
1049.3430
1052.4576
1053.5576
1055.2416
1074.5337
1080.4818
1083.4133
1103.5028
1118.8560
1146.0562
1155.7308
1157.1428
1158.5397
1161.3528
1163.5213
1166.8577
1190.7018
1208.5839
1209.7569
1218.5405
1222.4036
1229.0106
1233.4736
1239.7876
1239.8716
1248.8665
1249.2229
1250.3171
1252.1051
1259.7479
1260.8893
1262.7041
1267.5117
1268.7048
1279.3175
1284.2999
1295.0970
1301.2907
1306.7766
1308.5385
1310.2059
1311.1919
1314.5031
1316.6805
1321.2171
1326.7198
1328.9753
1332.2015
1334.1586
1336.3148
1336.3476
1338.2847
1342.4348
1344.3206
1347.9394
1349.6399
1358.3686
1359.0210
1367.9370
1369.1148
1373.4286
1374.1566
1374.3474
1375.9181
1376.7935
1377.4273
1378.0026
1378.6823
1379.3058
1380.2749
1380.7568
1383.6927
1384.9859
1396.4201
1400.7414
1418.3079
1420.0760
1420.2074
1420.5963
1423.3800
1424.3864
1444.7885
1444.9710
1445.8035
1446.2314
1448.5678
1449.0748
1450.7865
1451.6313
1455.6608
1456.5302
1457.2917
1457.4466
1457.7454
1458.3757
1458.7671
1458.9934
1459.3099
1459.6668
1460.7606
1463.1290
1463.7590
1465.1647
1468.5094
1469.4754
1471.4753
1473.6418
1475.0767
1475.7449
1477.6097
1477.9843
1479.4989
1479.9335
1480.3599
1487.0848
1491.2663
1492.2008
1492.7982
1495.1083
1500.2866
1503.9808
1569.6695
1570.7620
1571.2550
1574.3757
1578.6907
1607.1888
1610.1933
1611.8657
1612.2667
1614.8884
1616.4446
1617.1054
2903.8178
2916.5023
2917.9584
2926.3141
2946.2981
2946.8949
2949.6096
2956.5111
2957.4763
2961.0289
2961.7025
2964.0697
2968.0077
2968.3034
2969.5464
2970.6343
2976.0838
2977.0910
2978.9099
2982.3200
2987.9981
2988.9007
2998.6185
3000.6362
3001.7255
3002.9483
3004.8242
3005.9482
3009.5834
3011.5924
3013.2890
3014.2317
3017.4238
3020.7838
3024.8906
3028.6557
3028.7180
3031.2744
3032.2509
3035.1012
3035.4016
3037.0878
3037.4420
3038.6992
3040.7318
3043.5125
3045.0236
3047.2604
3048.1447
3050.8205
3052.1101
3063.1503
3063.4693
3065.3209
3070.0509
3071.0788
3072.2692
3074.5892
3074.9259
3075.1683
3076.7512
3084.9899
3086.0039
3086.1614
3091.8573
3092.4813
3092.5461
3094.1696
3100.1169
3173.0490
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
25.6881
-8.4195
-17.0476
31.9591
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-626.6748
-495.8752
-572.0010
45.7707
116.6681
-36.3101
Report data
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