GENERAL INFO
Title:
12-MECP_Sulf_1Ph_singlet-freq
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/65964
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Sciortino, Giuseppe
Formula:
C26H16BBr9CuN7O2S
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
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
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2271.93128537
Eh
Zero-point correction
0.384077
Eh
Thermal correction to Energy
0.431335
Eh
Thermal correction to Enthalpy
0.432279
Eh
Thermal correction to Gibbs Free Energy
0.292364
Eh
Sum of electronic and zero-point Energies
-2271.547209
Eh
Sum of electronic and thermal Energies
-2271.499951
Eh
Sum of electronic and thermal Enthalpies
-2271.499006
Eh
Sum of electronic and thermal Free Energies
-2271.638922
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-100.8410
-33.1558
-12.9331
7.2298
11.4792
18.9627
25.3197
30.0074
31.6640
32.6860
35.0744
42.1890
43.5728
48.8597
50.5667
53.3035
58.3062
60.4895
67.0281
70.6430
80.3121
90.5376
94.0359
97.1968
100.6263
103.9814
105.1874
109.1551
111.9549
115.3406
117.5304
125.2101
132.1465
133.1155
142.1200
148.9024
167.6392
175.7534
186.4299
190.9109
191.5005
202.0518
231.4757
239.4652
239.7706
240.4323
241.7378
258.3960
263.0384
268.4692
283.4582
315.9750
322.7980
332.1587
340.5234
344.0124
347.7889
375.4053
405.2592
407.6607
409.7664
413.7593
421.8963
437.6168
439.8994
454.5260
469.1131
471.1587
487.0921
489.8725
496.0041
521.6030
524.7797
527.4203
573.5515
577.4747
615.4453
624.7213
645.9832
650.0489
650.9048
659.1603
660.6505
664.3179
673.5995
677.7073
678.3402
702.1039
720.6937
750.5100
754.6536
784.2806
815.4118
817.2412
826.2243
849.8034
853.4966
855.4411
879.8795
929.1955
968.8021
971.0675
984.2788
989.7765
1002.4830
1010.3254
1011.0995
1012.1549
1013.2117
1019.4488
1025.2060
1031.3824
1035.9888
1037.7514
1042.4101
1044.6059
1051.1037
1059.8946
1064.6396
1118.1861
1129.9455
1148.4013
1163.8549
1169.5253
1181.6114
1192.5692
1215.1272
1215.5056
1225.2130
1229.5069
1231.5509
1239.4467
1250.7692
1261.4052
1294.3693
1297.7897
1335.1941
1349.8353
1350.5688
1352.0808
1363.3786
1373.8171
1378.5670
1381.4049
1385.6674
1390.3523
1394.7076
1398.7462
1400.9315
1418.6147
1420.6283
1439.4994
1457.6661
1484.1780
1490.0674
1494.9962
1497.9677
1503.6337
1506.2320
1534.2263
1536.1651
1600.9933
1612.9965
1621.9705
1640.8112
1651.4831
2726.6006
3037.5617
3099.7059
3107.5805
3119.4928
3131.3621
3190.1333
3191.7099
3200.3539
3209.4243
3215.8636
3219.9334
3221.2988
3222.9347
3232.4628
3233.8082
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.5792
-10.7603
-6.1492
16.9609
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-323.6154
-349.9045
-384.7961
12.1398
-27.4141
-6.7705
Report data
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