GENERAL INFO
Title:
/Dimer/Al_Cl_I/Poly/Int_p Int_p
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1074
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:
-3178.72789151
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
25.7910
-15.9786
-15.9947
34.2976
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-815.9693
-676.1495
-712.4590
96.9540
136.2729
-82.4961
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3178.72789151
Eh
Zero-point correction
0.883491
Eh
Thermal correction to Energy
0.960269
Eh
Thermal correction to Enthalpy
0.961213
Eh
Thermal correction to Gibbs Free Energy
0.766998
Eh
Sum of electronic and zero-point Energies
-3177.844400
Eh
Sum of electronic and thermal Energies
-3177.767623
Eh
Sum of electronic and thermal Enthalpies
-3177.766679
Eh
Sum of electronic and thermal Free Energies
-3177.960894
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.7463
8.0697
11.1583
14.7124
21.0010
24.4386
25.2484
30.2470
32.9679
36.2507
38.5540
41.4932
41.9272
45.1423
47.8509
48.8011
52.2173
54.2808
57.7468
61.3569
62.5712
65.2009
72.4492
75.3607
80.6507
82.8915
87.3390
89.8086
96.3141
99.0480
102.8437
109.8730
113.3840
119.0463
125.6770
129.3935
139.3956
142.2918
144.8502
150.0586
153.6213
158.6724
161.3431
164.2661
165.3415
170.3997
171.8892
179.5924
183.0641
186.4717
190.2792
192.4579
196.0295
202.9393
210.4984
213.8180
219.1844
226.4368
229.5746
230.0121
237.6609
237.8608
238.3447
240.9018
244.8241
246.3398
250.9974
257.3370
261.4669
272.5879
277.6086
286.7576
290.7140
306.8691
307.8628
311.6673
315.4192
322.6856
330.4116
333.4416
338.5868
340.1852
342.7666
347.4451
350.7757
353.7097
354.1843
360.0942
363.6030
371.6890
373.4871
376.7599
384.0997
386.5250
388.8629
391.5444
394.6736
395.9713
396.1302
399.8411
403.4425
408.9212
413.1103
418.4882
422.3377
428.1040
441.8078
445.7773
452.9196
455.8017
463.8091
467.8080
477.8331
484.2721
487.6850
495.2483
496.7584
497.9259
499.7282
507.2347
511.5792
517.8706
520.7097
525.0741
533.3163
540.3138
541.6472
544.2378
548.3505
549.3959
551.4049
553.0640
559.2615
570.7339
576.2166
583.1498
594.4353
598.1164
600.2159
614.8584
627.5543
628.2538
640.6946
651.0425
654.4323
666.1812
686.3880
692.7154
717.1294
718.0738
720.0087
722.9321
725.8853
727.2789
733.1472
734.2148
736.6583
742.4210
742.5595
745.1587
746.1806
766.7312
767.7756
797.0208
800.3042
805.3697
807.2399
815.7820
817.2964
819.2289
820.2317
822.5192
824.5775
827.5852
827.7588
829.2733
834.1258
838.3452
839.9117
843.1529
847.1880
848.2561
852.5600
853.4964
856.6244
859.0487
863.9091
864.7182
869.1626
875.0388
886.6472
889.7880
896.6639
910.8157
913.2522
917.3969
918.0213
928.6280
931.2733
933.9850
936.8000
943.8918
950.4436
955.9564
970.6932
999.9323
1002.2035
1019.1867
1019.4540
1026.3857
1036.1299
1051.7335
1060.6168
1061.4442
1064.1674
1066.9757
1068.5440
1084.4004
1086.0010
1094.2597
1095.0442
1096.9810
1098.4079
1098.6705
1105.2921
1112.8668
1119.0800
1126.1209
1133.6369
1140.3394
1149.0111
1150.2743
1151.0705
1154.4251
1157.1335
1158.9907
1168.6992
1171.5474
1196.3802
1201.9903
1206.9847
1208.9205
1214.1161
1216.1881
1218.3897
1223.4389
1241.1071
1245.9327
1248.0460
1254.8092
1256.5738
1257.8919
1261.4435
1280.3137
1286.7371
1288.1040
1296.8499
1298.1407
1300.9384
1303.0492
1305.0577
1306.2240
1308.0132
1310.2363
1311.8408
1311.9665
1319.1806
1323.2169
1325.8154
1326.7636
1330.5283
1331.9201
1334.0323
1335.8864
1340.9379
1343.0144
1343.9926
1350.4101
1353.7866
1359.6590
1362.3018
1366.1146
1366.9588
1371.0379
1375.2193
1389.3180
1391.2667
1401.9980
1407.3755
1408.6119
1410.7686
1411.9655
1418.0055
1419.4911
1420.9415
1437.2889
1440.3529
1441.7673
1449.5339
1451.4673
1456.1613
1456.5362
1458.0309
1459.4325
1465.5612
1466.4694
1466.9375
1469.5396
1475.2706
1475.7415
1478.6702
1480.9246
1484.2723
1486.9249
1491.0293
1543.2285
1543.9684
1546.3927
1549.6307
1551.8198
1571.5039
1583.3887
1584.9794
1587.6802
1591.0490
1592.3281
1595.9572
1692.2892
2906.8902
2924.9380
2933.1551
2935.0027
2953.6498
2957.2026
2961.7462
2971.2780
2975.3293
2981.6694
2991.1096
2995.3295
3001.1136
3005.1481
3008.9586
3012.5033
3019.0033
3028.8171
3030.0930
3035.8771
3039.6823
3045.9458
3046.0446
3054.4511
3055.2194
3057.6559
3058.5000
3064.9368
3070.7738
3071.0559
3078.8651
3085.5008
3128.7066
3134.6622
3135.7929
3141.3231
3149.9927
3151.0979
3169.5736
3170.9271
3172.8174
3174.3279
3174.9849
3179.9688
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
26.1913
-16.0608
-16.0124
34.6457
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-815.6724
-673.3683
-713.6169
96.5529
137.8391
-79.7296
Report data
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