GENERAL INFO
Title:
S0_5
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1774
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Borowski, Tomasz
Formula:
C 19 H 13 N 1 O 2
Calculation type:
Single point Structure
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-937.113136741
Eh
Zero-point correction
0.275196
Eh
Thermal correction to Energy
0.291335
Eh
Thermal correction to Enthalpy
0.292279
Eh
Thermal correction to Gibbs Free Energy
0.230968
Eh
Sum of electronic and zero-point Energies
-936.837941
Eh
Sum of electronic and thermal Energies
-936.821802
Eh
Sum of electronic and thermal Enthalpies
-936.820858
Eh
Sum of electronic and thermal Free Energies
-936.882169
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.3847
46.4842
72.7182
78.7591
100.8035
143.6262
186.7426
228.2785
236.5425
245.7239
285.2837
330.2917
343.0955
349.0220
377.9482
409.3568
417.0382
454.6778
488.9225
491.9966
526.4281
541.7018
549.8182
550.9831
559.5638
604.1292
633.8567
636.5754
671.2958
696.3814
705.9626
717.5072
723.1708
772.3783
787.3233
793.4325
798.6359
810.5458
813.7662
875.0999
877.3818
912.4929
915.7005
935.6338
959.5486
966.0545
1006.7139
1015.4832
1026.0752
1026.2723
1035.9860
1037.0919
1044.9886
1065.8533
1118.6424
1141.2118
1167.4235
1185.0907
1188.3350
1202.7835
1214.8846
1236.5873
1261.6127
1291.8092
1308.7868
1322.2570
1335.4212
1341.0781
1367.7882
1382.2391
1391.2199
1438.6303
1451.0704
1483.6509
1496.2507
1508.1862
1546.7667
1560.9724
1601.4318
1623.0718
1642.5354
1651.6380
1677.5051
1688.1893
1705.9032
1714.6278
3193.8029
3196.8376
3198.0751
3199.5643
3203.8029
3210.4543
3210.9636
3213.7698
3222.3240
3223.8155
3232.2508
3649.0863
3680.0876
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2586
7.0000
2.3672
7.4959
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.9345
-353.9643
-106.1220
250.6927
70.2610
-5.1223
Report data
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