GENERAL INFO
Title:
nob-TS-DS
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216860
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:
-2719.53572058
Eh
Zero-point correction
0.593404
Eh
Thermal correction to Energy
0.637459
Eh
Thermal correction to Enthalpy
0.638404
Eh
Thermal correction to Gibbs Free Energy
0.513168
Eh
Sum of electronic and zero-point Energies
-2718.942317
Eh
Sum of electronic and thermal Energies
-2718.898261
Eh
Sum of electronic and thermal Enthalpies
-2718.897317
Eh
Sum of electronic and thermal Free Energies
-2719.022553
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1576.2203
12.5042
16.7372
25.8781
32.8137
40.0022
40.8920
42.5159
51.7786
54.9190
57.1335
60.2884
69.1967
71.9035
77.0170
78.4071
82.8754
88.0943
91.5716
105.3375
108.9958
115.3392
123.3717
128.9508
146.1409
149.6266
160.3895
165.0913
181.2477
186.1120
188.4004
214.7706
218.0662
222.9785
233.1867
242.3246
250.2610
262.3453
273.3344
290.5025
300.4986
314.5454
316.2542
327.6032
342.2856
350.0495
365.9256
380.5210
385.9281
390.5423
395.5835
408.0368
414.9261
424.9251
429.1959
438.0569
450.5380
458.3826
471.1262
498.8128
501.7490
511.0515
518.0156
522.0156
526.9389
531.6120
535.8175
538.9880
555.2586
563.0984
564.1365
567.6862
581.4390
592.7062
600.3803
607.6740
625.7585
626.0028
632.7091
640.3458
665.9212
681.3249
683.2190
696.1686
701.7809
712.6580
742.1399
750.6539
757.2594
760.8072
763.0525
763.7673
768.7662
772.8452
783.1023
801.2214
808.6954
812.2112
838.1943
840.7919
849.6438
856.4881
857.8536
865.4185
868.8118
875.5460
878.3207
894.5361
907.0269
923.7493
939.4662
945.5955
946.9913
957.7226
961.5626
962.4998
967.7578
969.4112
981.1732
992.3246
992.5356
994.6508
1000.1714
1007.9533
1018.8176
1023.4109
1030.1519
1040.3748
1046.1495
1055.8865
1056.4118
1061.3803
1063.1825
1064.2737
1090.9042
1097.5967
1102.2260
1120.1452
1129.7041
1146.4920
1148.0844
1154.0402
1154.4219
1157.0608
1157.6100
1164.2350
1170.5199
1171.8932
1180.8909
1200.3648
1207.4384
1210.2590
1213.4496
1221.5503
1231.5490
1233.0867
1236.3265
1244.6763
1250.2897
1260.5119
1273.3993
1286.9371
1290.7219
1301.2434
1319.8715
1325.0976
1331.0130
1336.0862
1351.1785
1364.9131
1366.9699
1370.4119
1378.6354
1387.9743
1396.4881
1409.9204
1421.5576
1426.5309
1428.9540
1431.0441
1449.7632
1452.4323
1463.2636
1467.8314
1469.6511
1482.4324
1487.9239
1491.7411
1495.3238
1500.5083
1526.5377
1528.4703
1554.4259
1560.2526
1616.3816
1625.4793
1632.2754
1647.2536
1647.6042
1654.7551
1654.9411
1662.4889
1676.5104
1685.6663
1688.3951
3006.4282
3032.8358
3045.0604
3063.5807
3098.2602
3130.5217
3132.8472
3153.8784
3156.0636
3157.6628
3158.6995
3161.1907
3164.0847
3166.3587
3167.6296
3167.7384
3174.0057
3174.7044
3179.3620
3179.4451
3180.2621
3180.4761
3180.4933
3182.7286
3191.7991
3193.0206
3193.5709
3195.2279
3199.3047
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.7026
-4.8498
-0.6587
10.8672
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-290.6262
-305.1140
-308.2207
-41.6459
-22.1560
-6.8233
Report data
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