GENERAL INFO
Title:
nob-TS-UR
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216859
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ortuño Maqueda, Manuel Angel
Formula:
C38H30CsF3N2O4PdS
Calculation type:
Single point Structure
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Toluene
Eps= 2.374100
Eps(inf)= 2.238315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2719.51035783
Eh
Zero-point correction
0.593007
Eh
Thermal correction to Energy
0.637216
Eh
Thermal correction to Enthalpy
0.638160
Eh
Thermal correction to Gibbs Free Energy
0.511886
Eh
Sum of electronic and zero-point Energies
-2718.917351
Eh
Sum of electronic and thermal Energies
-2718.873142
Eh
Sum of electronic and thermal Enthalpies
-2718.872198
Eh
Sum of electronic and thermal Free Energies
-2718.998472
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1472.3749
13.1393
14.5538
19.7576
24.2745
30.6029
34.9118
38.5119
44.2366
55.5023
58.1503
67.6565
70.9241
74.2880
78.7383
80.6819
87.3613
92.6594
102.9495
109.3059
115.8553
116.7639
128.8092
132.6802
137.4253
154.2661
161.8040
167.6995
176.6830
176.9133
188.0087
211.2463
213.7490
224.3011
231.4332
236.4706
246.6015
262.4868
267.3816
280.6112
295.3015
301.6253
318.8315
330.9500
339.5344
343.8907
352.6465
358.9391
370.8927
390.0766
394.8120
410.7687
414.2446
427.4247
437.4560
438.5274
449.5343
462.5628
474.0451
492.4438
495.4327
509.9156
512.7734
521.9343
528.3107
531.0747
536.8547
540.4760
554.7537
560.4022
566.0794
570.8665
576.2380
592.8943
598.5645
618.5741
625.7479
626.4853
630.7298
640.3153
654.4111
662.9006
684.7829
697.9766
709.6823
710.0415
740.4188
743.3515
756.5003
758.6952
761.9602
764.2227
771.9773
772.7151
785.5335
798.7646
799.6300
807.6999
833.2464
835.5472
846.6504
849.1945
852.6481
858.5957
870.8075
871.6271
875.5921
887.8946
899.7473
917.2471
938.4663
940.2750
948.0586
954.7406
960.9755
964.2052
968.8495
977.9481
989.0050
990.1879
991.5315
993.5206
1000.5980
1003.4842
1011.7158
1017.2228
1032.4784
1041.4556
1043.5145
1055.5317
1056.4837
1057.5830
1060.9569
1062.9251
1084.9368
1092.5393
1098.3889
1113.9597
1137.9894
1147.9931
1151.3301
1153.3374
1154.2592
1154.9850
1156.1409
1159.1924
1162.9447
1171.9312
1180.9861
1208.2667
1212.3624
1219.0305
1221.9259
1223.0280
1235.4597
1236.8680
1239.1035
1241.4859
1256.5074
1267.9994
1275.3474
1283.9039
1288.2574
1300.2487
1315.7227
1325.7603
1331.3375
1342.3027
1356.7520
1367.5974
1370.1890
1371.2362
1378.1034
1383.4827
1392.2063
1406.6768
1422.9145
1429.0520
1431.8461
1433.3948
1445.4765
1449.5964
1462.0980
1466.1776
1469.0026
1470.2798
1482.0898
1484.9138
1493.3839
1504.3516
1516.3152
1529.3404
1554.8300
1562.7815
1618.6996
1628.5596
1635.9014
1646.0413
1651.0682
1653.0519
1654.9984
1674.5381
1677.1146
1685.4982
1692.5552
2969.3714
3027.9088
3054.8759
3072.6252
3098.5527
3144.1437
3148.3666
3155.4663
3157.7371
3159.7596
3160.7205
3161.7396
3162.4107
3164.0023
3166.6930
3166.9528
3167.3536
3175.3424
3177.4677
3178.4134
3179.6575
3180.7437
3183.7228
3190.3619
3191.5584
3194.8798
3196.0138
3198.9905
3202.0984
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7716
11.2104
0.2854
11.2405
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-317.5255
-272.8281
-323.6546
-5.1067
15.8538
-13.7318
Report data
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