GENERAL INFO
Title:
/Dimer/Al_Cl_I/Poly/IC_p IC_p
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1076
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 55 H 44 Al 2 Cl 12 I 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:
-3178.72790572
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.9460
-7.5027
-14.2591
22.6691
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-739.7754
-640.5157
-687.0729
48.2838
77.4211
-35.8337
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3178.72790573
Eh
Zero-point correction
0.882772
Eh
Thermal correction to Energy
0.959987
Eh
Thermal correction to Enthalpy
0.960931
Eh
Thermal correction to Gibbs Free Energy
0.766979
Eh
Sum of electronic and zero-point Energies
-3177.845133
Eh
Sum of electronic and thermal Energies
-3177.767919
Eh
Sum of electronic and thermal Enthalpies
-3177.766975
Eh
Sum of electronic and thermal Free Energies
-3177.960927
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.3632
12.5416
17.9475
19.6182
20.7387
24.1115
28.6331
29.7013
36.4303
36.6882
38.6563
40.2425
44.4390
47.0191
47.8886
50.2890
52.7583
58.8900
61.1920
61.7536
68.0014
68.8410
71.7535
76.5244
78.8349
84.5763
88.0662
91.2642
94.3078
99.6210
100.8703
101.6305
111.6263
113.5838
119.8256
126.5455
126.7936
135.0210
139.0679
145.7161
146.3508
150.3685
154.6409
157.7628
158.7801
163.0714
168.9808
173.0686
177.6526
184.6099
186.3105
187.6791
189.4151
193.3844
198.5090
206.7051
214.2815
217.8254
223.6582
227.3930
228.1302
231.5470
233.9821
238.1356
240.0988
248.6774
253.5377
256.9492
258.9786
266.6575
270.6516
276.5059
288.6660
290.0827
306.3986
311.7186
315.6020
317.8759
329.0870
331.0003
337.2023
338.6813
343.5766
347.7111
353.8421
354.9016
357.0626
359.9656
362.6355
369.2753
372.2785
378.3038
382.6226
384.5692
388.5154
392.6748
394.6914
395.5717
398.8852
399.5015
401.9030
407.1744
415.7604
420.3885
424.9067
427.8637
440.9900
443.5568
447.6703
459.1848
462.7175
466.3184
476.2435
487.3855
490.9700
494.4849
495.3186
495.4887
497.4757
500.6303
506.3542
510.2998
519.8953
522.7164
526.0885
530.7613
538.1261
543.4353
546.7535
547.7453
548.3188
553.4986
561.9391
567.3422
578.7153
593.1363
603.0282
603.0948
610.2880
624.3266
628.5037
632.5583
637.2789
641.4147
644.9759
662.0815
670.6138
680.0553
708.7024
718.4164
721.9706
724.7583
725.5711
728.8331
730.8606
732.9068
735.8342
740.8879
742.1541
745.3246
747.1203
750.6499
767.5923
777.3502
794.5193
801.2130
802.9091
810.7299
812.0140
813.5934
816.7758
817.8233
822.1827
824.7334
825.0156
826.4858
830.1289
832.8585
838.7419
840.2803
841.4364
846.3833
848.4434
849.3091
851.0261
856.8992
866.0989
866.2846
867.5119
872.3999
888.8916
895.5285
895.9921
896.9355
913.4944
915.5748
917.2483
925.2637
930.4383
931.8918
933.2651
947.7564
949.3101
954.0152
970.7893
975.7870
986.3688
1001.5957
1003.9525
1012.4435
1016.3437
1027.4788
1032.9110
1038.5711
1044.3165
1050.6400
1061.4794
1063.2357
1069.2697
1070.7922
1090.8638
1091.0845
1093.7461
1094.9410
1097.4430
1098.3931
1106.2507
1119.1575
1121.6266
1140.4904
1147.9750
1151.3627
1152.3599
1154.0968
1155.5869
1163.2950
1165.8908
1168.6713
1175.7807
1188.3016
1203.8385
1206.5293
1207.3249
1214.2706
1216.7606
1217.1719
1225.4107
1243.7749
1245.9175
1248.9033
1251.5857
1256.5924
1260.0229
1260.4704
1265.9852
1281.2104
1285.8909
1288.0962
1294.7061
1299.7822
1300.7462
1306.0777
1308.2046
1311.9335
1312.9939
1314.2113
1314.3553
1321.9951
1322.5239
1325.3567
1329.4753
1333.8516
1336.3554
1336.5925
1342.0242
1343.6152
1344.6753
1348.7505
1357.3967
1359.7167
1361.6452
1365.7679
1366.2842
1370.1074
1373.1233
1380.8845
1389.5176
1392.0868
1407.9827
1408.1513
1412.5413
1412.8106
1413.2871
1420.3565
1420.9945
1432.6763
1436.0382
1444.4691
1445.5905
1451.8795
1456.6829
1457.2365
1458.2106
1461.1132
1463.4610
1464.3946
1469.2932
1470.0027
1471.2572
1477.2303
1479.9136
1482.6185
1484.4616
1489.4568
1492.4273
1540.9052
1543.2235
1545.0649
1547.6105
1551.6542
1573.8851
1586.5215
1586.9500
1587.8258
1594.2460
1595.1985
1596.6186
1722.2026
2950.8759
2954.1343
2959.2601
2966.5993
2966.9558
2972.2492
2975.1471
2984.8320
2988.9516
2989.5735
2996.8610
2998.8613
3009.3486
3021.0060
3031.4656
3038.8762
3044.0542
3048.2317
3048.3454
3048.5641
3052.3514
3053.4694
3054.3866
3054.4487
3065.5544
3070.0355
3076.8924
3078.3224
3086.4698
3094.6735
3134.1658
3134.6706
3137.5958
3138.6892
3141.0433
3152.2168
3154.1332
3156.5193
3168.4808
3169.9440
3171.1247
3173.1079
3176.4366
3179.8379
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
16.8086
-9.0692
-14.5257
23.9953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-753.9536
-645.4065
-701.1226
56.1060
86.0514
-48.5310
Report data
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