GENERAL INFO
Title:
TS4a-trans
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/561
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 Structure
Method(s):
RB97D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(calculation did not converge)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2652.72410681
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0391
-46.6236
12.2035
49.2288
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-436.7493
-901.6211
-452.2471
-94.5919
18.6009
114.4567
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2652.72410681
Eh
Zero-point correction
1.004870
Eh
Thermal correction to Energy
1.065108
Eh
Thermal correction to Enthalpy
1.066053
Eh
Thermal correction to Gibbs Free Energy
0.911683
Eh
Sum of electronic and zero-point Energies
-2651.719236
Eh
Sum of electronic and thermal Energies
-2651.658998
Eh
Sum of electronic and thermal Enthalpies
-2651.658054
Eh
Sum of electronic and thermal Free Energies
-2651.812423
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.8410
-12.3611
-10.5309
-6.6158
11.4242
19.8127
21.7113
25.8059
31.5595
36.8387
38.9371
46.3464
47.4079
49.2277
53.1832
62.8381
64.7695
70.4409
72.3094
74.7350
80.2773
84.0672
92.1713
94.5567
109.8457
119.4700
129.7152
135.3566
137.7722
147.0096
150.7322
152.0187
155.8095
164.5245
165.4446
169.7583
170.9106
172.0712
180.3019
187.3816
198.4384
200.4376
201.5845
208.7908
211.5973
216.1901
219.4047
222.1138
226.4007
227.8559
233.3921
243.6663
249.1617
255.8114
261.1217
265.7189
271.7573
274.4293
278.2319
280.4094
289.3563
296.1650
304.8969
309.4314
310.2265
321.2648
322.7600
327.7667
334.4990
336.4213
344.7015
355.7816
358.4021
362.9293
365.3700
372.3455
386.2976
390.6321
397.3736
401.1295
405.4478
408.7260
421.0974
436.2665
442.0580
447.9589
450.0394
454.0064
462.6189
463.7157
474.2549
489.8145
493.3919
499.7911
502.2997
508.8178
510.8258
516.5710
518.3596
522.6295
527.2601
532.7675
542.2321
551.8458
558.4882
561.3561
565.1784
567.3117
569.5531
571.7481
600.6516
611.8985
613.7091
615.8147
646.8623
649.1296
676.3090
682.2548
684.7268
690.3115
691.6903
697.7590
704.1617
713.1953
724.6842
732.4768
750.6678
759.5698
760.8907
769.7215
782.8607
792.9479
804.6184
809.8082
817.4274
820.2437
826.8868
834.6345
836.6570
838.2935
845.4344
849.1072
851.7339
853.0561
863.1340
867.7076
874.4796
877.3956
893.3897
905.5680
925.7222
927.9203
928.7270
931.9512
935.3116
945.1702
946.2640
950.1721
955.2420
958.5482
960.4403
971.1824
978.0674
980.5444
981.6268
984.0292
997.1410
1003.6044
1009.4646
1009.5445
1010.7122
1012.3140
1013.3010
1015.8163
1022.5239
1024.9130
1029.3224
1029.8719
1030.3694
1030.5566
1032.4297
1032.8137
1036.7390
1038.8232
1039.9071
1042.2035
1042.5875
1051.0189
1053.5891
1060.2933
1065.0980
1086.2037
1093.3435
1102.9247
1108.1148
1131.8237
1136.8189
1149.9324
1154.3458
1156.1505
1158.0611
1160.1238
1170.6544
1189.2075
1208.8736
1219.6017
1224.1887
1234.9378
1235.9374
1244.8746
1251.8987
1255.5821
1256.5091
1261.2792
1267.0753
1275.2303
1275.7899
1276.9246
1278.6042
1278.6268
1286.5658
1289.9743
1312.2998
1312.9625
1314.7546
1316.8622
1321.5772
1328.9312
1329.7459
1332.1535
1333.0782
1337.4068
1343.6465
1345.3164
1358.0538
1362.2589
1362.2714
1365.3031
1366.9532
1370.2100
1370.8961
1372.1233
1372.3902
1375.6696
1376.3437
1376.9603
1377.3139
1379.5708
1380.7983
1381.9933
1383.4215
1383.5772
1391.9414
1392.1658
1419.1116
1420.8077
1421.8293
1422.1884
1423.9196
1440.8735
1443.0046
1445.1367
1447.7192
1448.9242
1450.6160
1453.5136
1454.7748
1455.6040
1457.1989
1457.5326
1458.1159
1458.5982
1458.9477
1461.6774
1462.9584
1464.1149
1464.4134
1467.5880
1468.5324
1469.8954
1472.1032
1472.6793
1475.2387
1475.9814
1477.4774
1479.2413
1481.4812
1487.2137
1488.3187
1492.8214
1500.2895
1563.5792
1563.6977
1566.5399
1612.3936
1613.8121
1616.1342
1667.1836
1667.4154
1758.6171
1967.4998
2894.8547
2936.0127
2941.3262
2944.3909
2945.7914
2946.3394
2952.1669
2954.7433
2968.0429
2969.2757
2972.8895
2973.4187
2982.4490
2995.4523
2996.9401
2997.3366
2998.3576
2998.8926
3002.0967
3002.3328
3004.9748
3009.0843
3015.7894
3017.5367
3018.1539
3023.5307
3024.8164
3025.5156
3030.3274
3030.4183
3033.6658
3033.9927
3034.5396
3038.4419
3039.3339
3041.0491
3046.6869
3047.7320
3048.5889
3051.7958
3053.1165
3054.0201
3056.7728
3066.9589
3068.1833
3068.5046
3069.4831
3070.4198
3072.0813
3073.8160
3073.9944
3075.4681
3082.4529
3082.6381
3084.3925
3086.6541
3088.9274
3091.4202
3100.7233
3114.9347
3157.1285
3204.5182
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.8483
-47.1027
12.2585
49.6580
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-435.3939
-909.2589
-453.2493
-93.3178
18.6141
116.8356
Report data
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