GENERAL INFO
Title:
/template-1/ts1/c4 ts1c4_FBIAIN_t1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/236862
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Fernandez, Gilberto
Formula:
C46H31N7O5Pd2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP RMN15
Temperature
353.000 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-12352.6764633
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7250
2.9274
4.8050
5.8850
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-372.9996
-359.8984
-354.5540
-19.4765
19.3837
-5.0169
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2781.39483889
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6850
2.7791
4.9405
6.2723
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-377.0500
-359.5524
-351.7283
-21.0384
22.1335
-11.1248
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2781.39483894
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6848
2.7802
4.9420
6.2739
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-377.0397
-359.5587
-351.7336
-21.0266
22.1449
-11.1074
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2781.39483894
Eh
Zero-point correction
0.677378
Eh
Thermal correction to Energy
0.745975
Eh
Thermal correction to Enthalpy
0.747093
Eh
Thermal correction to Gibbs Free Energy
0.565311
Eh
Sum of electronic and zero-point Energies
-2780.717461
Eh
Sum of electronic and thermal Energies
-2780.648864
Eh
Sum of electronic and thermal Enthalpies
-2780.647746
Eh
Sum of electronic and thermal Free Energies
-2780.829528
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1162.9939
12.5332
23.1421
26.5699
29.7859
31.0804
39.0586
43.3449
46.7930
52.7578
57.8647
59.4644
62.9236
65.4314
73.6020
80.5095
87.0409
91.5258
97.8124
100.1343
106.6406
112.8000
119.3238
120.5815
127.3366
135.7890
139.0201
152.9683
155.7864
161.3173
169.7621
176.5923
186.5841
196.2862
197.6487
201.3743
205.7313
212.9859
218.9583
226.5607
237.9376
251.3239
256.5841
275.4918
279.8436
284.2065
292.7498
299.0209
304.8251
312.7811
317.1497
318.8346
336.8342
346.5100
348.5139
356.9696
373.6631
389.4085
400.9460
410.3890
414.7646
421.3595
429.7591
434.2493
437.9553
443.3613
464.1947
466.4901
468.9316
476.5692
484.6871
499.5993
516.3539
528.3577
529.3369
535.7922
537.7043
543.0448
546.4780
550.4233
568.1424
584.9949
591.7480
593.5159
598.4954
602.9810
608.3057
615.3230
618.7645
621.5308
623.4380
640.0561
646.2106
651.1040
662.6179
687.3488
693.7896
697.4010
703.3598
717.8044
724.1911
731.8727
750.7001
771.0746
779.1621
780.4436
783.9106
787.3150
789.0232
790.2957
792.7888
799.2136
808.9681
810.0333
819.5912
823.4260
831.0119
850.9396
857.8087
868.3076
891.5390
907.5513
910.9744
916.4610
927.0785
929.2231
940.0595
942.4257
944.0138
948.6888
957.7596
971.1812
976.1379
980.8821
982.9170
996.4514
997.8016
1000.9661
1005.0880
1008.3830
1012.6811
1013.8273
1025.4473
1026.5029
1028.2208
1033.1179
1040.2291
1044.5834
1046.1185
1049.0015
1049.8013
1052.8562
1054.5242
1057.1650
1070.1130
1073.4508
1096.5121
1104.0798
1106.7850
1108.4245
1121.6231
1124.5868
1128.1109
1142.0738
1147.9736
1156.9317
1157.0654
1159.6223
1165.7341
1173.5824
1176.0249
1179.5629
1204.5466
1208.3961
1214.2946
1224.8873
1225.9294
1242.0437
1250.2132
1256.2843
1265.5690
1268.1190
1273.3906
1281.4961
1294.1708
1296.9067
1318.0421
1336.1270
1340.8781
1348.5900
1356.7714
1361.5952
1362.1625
1367.2158
1372.8319
1376.9892
1388.9225
1398.3763
1415.7017
1416.9656
1419.4857
1421.1251
1429.3291
1453.5510
1458.4574
1468.7187
1474.7649
1483.4867
1486.0388
1490.3896
1500.5774
1510.8065
1520.4177
1528.1240
1544.1565
1544.4685
1559.4570
1576.2864
1639.4897
1644.3547
1646.9824
1655.0794
1659.1215
1662.5988
1674.3816
1682.5740
1683.6626
1684.8023
1686.7736
1694.2931
1697.9588
1705.9707
1801.9321
1809.7021
1883.1796
2386.2958
2425.1052
3084.2965
3092.0651
3149.6643
3190.2592
3212.0038
3219.4144
3221.2110
3223.9090
3228.2676
3228.5371
3229.8476
3230.1363
3232.1795
3234.0089
3235.1683
3239.2825
3240.6962
3242.0729
3243.4615
3243.6811
3247.6454
3248.1609
3249.2315
3250.8245
3251.0635
3259.9874
3266.5416
3267.5453
3269.9911
3274.4506
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6848
2.7803
4.9420
6.2739
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-377.0398
-359.5587
-351.7336
-21.0265
22.1450
-11.1075
Report data
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