GENERAL INFO
Title:
/Dimer/Al_Me_I/RO/TS TS
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1195
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 60 H 70 Al 2 I 1 N 2 O 7
Calculation type:
Geometry optimization TS
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:
-2979.49951005
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
23.4617
1.4347
-19.9838
30.8523
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-600.6263
-528.9555
-591.6905
5.9708
112.5488
19.9317
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2979.49951005
Eh
Zero-point correction
1.154593
Eh
Thermal correction to Energy
1.227624
Eh
Thermal correction to Enthalpy
1.228568
Eh
Thermal correction to Gibbs Free Energy
1.042941
Eh
Sum of electronic and zero-point Energies
-2978.344917
Eh
Sum of electronic and thermal Energies
-2978.271886
Eh
Sum of electronic and thermal Enthalpies
-2978.270942
Eh
Sum of electronic and thermal Free Energies
-2978.456569
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-323.8714
5.4403
8.9978
19.4295
22.5805
26.8563
27.6656
29.6013
31.2083
34.8493
41.1154
46.9645
48.9068
51.3424
54.6266
56.1601
58.5829
65.3202
65.7749
66.6075
69.7072
72.1452
74.7159
79.3969
80.7841
87.0562
91.6191
96.1188
98.4079
99.7026
106.2641
115.9343
117.8098
125.1936
130.1594
133.0279
134.9012
137.7263
146.2153
150.5790
156.6536
160.8661
165.7794
173.4052
179.6797
183.0922
189.9768
191.8720
194.2047
194.2584
200.4785
204.7316
206.4618
208.9501
211.8638
215.8211
219.6853
222.0280
227.2982
239.9616
243.4962
246.5296
251.3056
260.5830
264.1287
268.4578
270.2045
271.5304
276.8618
277.7082
281.8586
289.5443
294.3160
300.6430
310.2039
312.0296
316.9914
327.4113
328.7256
336.7543
341.0644
347.9993
351.1239
357.0383
361.0418
365.8822
373.2532
375.0811
377.6895
382.8432
395.6433
396.8850
405.1752
420.0671
437.1381
441.4424
442.9605
450.6822
454.5956
467.4655
468.6398
473.2537
476.1121
483.9086
492.9562
495.3224
498.5147
502.1500
503.0810
508.6844
510.2878
513.3047
514.5245
518.0508
525.1470
526.8945
534.5936
539.7266
545.7018
548.4386
551.2600
564.0135
564.8524
568.6880
570.9409
574.0993
576.0818
577.9664
581.7150
593.8793
603.5466
607.9109
612.0026
618.6582
630.1507
646.9223
648.7244
656.9322
662.3240
679.2734
679.8689
693.1545
697.3417
749.4947
750.7172
759.1710
759.7259
766.2279
770.8479
778.4158
788.0185
804.2092
806.5057
808.3778
820.5349
827.5878
830.6691
832.0479
833.2798
835.1229
835.9888
836.9962
839.0749
839.3918
845.4157
847.7215
856.6054
857.9302
858.2155
859.4507
866.9025
871.0188
883.0807
908.7788
914.4555
918.2182
927.1247
931.3600
938.7955
946.4760
946.8284
956.3563
957.3521
957.7501
958.9934
959.4968
964.7593
969.2907
973.8787
974.9767
980.7474
985.0105
989.5612
1006.9319
1009.5667
1011.7128
1013.4214
1013.7750
1014.1481
1015.5207
1019.4297
1025.5718
1030.5171
1031.2495
1032.8705
1033.2944
1033.4104
1033.6400
1034.2087
1034.5149
1034.8120
1035.1375
1035.7541
1036.4691
1037.1721
1038.6300
1039.8614
1041.0202
1047.8280
1050.8864
1052.4852
1053.7967
1056.9523
1061.8990
1064.5315
1084.6251
1128.6575
1146.9819
1154.0389
1158.3205
1160.6100
1161.3659
1162.7883
1165.8439
1179.2139
1205.3490
1214.6869
1217.9300
1225.9689
1234.6470
1238.2621
1241.2470
1245.3924
1247.9072
1248.1835
1250.5735
1256.0691
1258.8650
1261.7709
1268.0037
1269.1488
1273.5186
1279.3459
1283.2914
1293.8053
1302.0396
1305.0463
1306.3326
1307.6252
1309.2692
1312.4694
1317.8799
1321.5036
1328.4909
1330.7940
1332.2893
1337.8159
1341.4013
1342.6614
1344.3367
1344.9837
1347.8690
1348.5672
1358.9706
1367.0874
1368.9729
1369.3507
1370.7057
1372.2965
1375.8647
1376.5908
1378.6431
1378.7822
1379.4977
1380.6834
1381.3878
1382.0841
1382.4887
1382.9867
1392.8779
1397.9203
1399.8104
1416.0736
1418.7211
1419.7663
1420.3210
1423.0650
1424.3569
1440.6078
1443.8045
1444.7121
1445.3902
1448.7889
1450.0474
1452.8256
1453.6541
1454.0256
1455.8510
1456.7356
1457.6064
1458.3186
1458.3649
1458.8967
1459.7378
1459.9144
1461.2698
1462.4603
1464.0283
1464.5849
1465.4527
1468.1927
1472.3665
1475.3662
1476.2474
1476.9101
1477.8805
1478.4102
1479.0729
1481.0708
1481.3894
1481.7606
1484.6529
1486.0347
1490.3912
1494.3957
1496.3874
1500.0308
1504.3161
1569.2188
1572.4104
1574.0531
1575.7215
1586.2162
1608.1598
1610.7019
1611.0697
1613.3352
1613.7363
1616.7526
1617.6669
2932.1623
2942.3083
2949.7582
2951.9663
2953.4882
2957.4391
2957.9575
2959.9280
2962.5532
2962.9916
2965.2403
2968.7515
2976.6062
2977.5378
2978.3291
2983.0489
2983.3687
2984.9449
2990.1700
2990.8257
2994.8826
3001.7495
3002.3183
3002.6114
3002.7048
3006.2029
3010.5198
3013.2004
3017.0190
3019.5707
3020.8956
3021.3237
3033.5728
3034.6329
3037.8189
3037.9271
3038.4282
3038.8669
3040.6132
3041.4796
3042.2048
3043.7017
3045.2066
3048.6034
3049.9839
3050.8151
3051.7799
3051.9131
3053.7910
3054.0629
3064.2591
3070.8981
3074.3676
3075.1697
3077.3900
3077.5248
3077.5852
3078.5149
3079.0478
3089.4309
3091.1226
3091.8443
3092.6544
3094.6443
3094.7104
3095.2412
3100.0796
3102.5233
3118.9371
3285.3159
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
24.4518
1.8294
-21.4596
32.5845
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-610.2782
-528.8671
-608.2657
-2.3397
125.2523
25.7115
Report data
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