GENERAL INFO
Title:
TS_C4PW
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1736
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Borowski, Tomasz
Formula:
C 19 H 15 N 1 O 5
Calculation type:
Single point TS
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:
-1163.85726345
Eh
Zero-point correction
0.300598
Eh
Thermal correction to Energy
0.321352
Eh
Thermal correction to Enthalpy
0.322297
Eh
Thermal correction to Gibbs Free Energy
0.250214
Eh
Sum of electronic and zero-point Energies
-1163.556665
Eh
Sum of electronic and thermal Energies
-1163.535911
Eh
Sum of electronic and thermal Enthalpies
-1163.534967
Eh
Sum of electronic and thermal Free Energies
-1163.607050
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-869.2475
28.9662
38.9738
49.3616
54.4834
59.2695
78.9995
101.0587
124.5931
138.7620
167.2556
185.9542
209.8034
229.0460
235.9741
265.4225
270.0073
288.2391
289.6008
336.1153
368.6924
371.6909
407.5896
418.2889
424.4430
454.4023
493.0620
504.1999
510.4953
527.9426
548.2421
553.1223
567.0342
602.5446
632.5672
634.1773
639.8527
656.1986
687.0697
701.1844
713.8813
718.3480
742.5687
777.8188
781.1892
799.8641
804.1337
815.3243
856.3594
874.3989
894.7135
905.0502
932.4258
952.0903
964.3835
966.2298
1008.0788
1013.7303
1017.9783
1026.6709
1032.0406
1033.1113
1036.1810
1054.5052
1061.7640
1116.1395
1124.4070
1169.4284
1175.6172
1185.4092
1205.2422
1209.4206
1230.0044
1234.8179
1272.5797
1278.7391
1300.3084
1329.5341
1346.4513
1363.6029
1376.2926
1381.6347
1398.8758
1411.1055
1444.0894
1492.0897
1499.4715
1507.4979
1543.6183
1556.4939
1603.1776
1646.9426
1648.1710
1652.7939
1671.5867
1676.7745
1684.0905
1711.8776
1807.4016
1820.9313
2206.6338
3197.4134
3198.9080
3201.8721
3207.5888
3213.0281
3213.3512
3216.6149
3216.7301
3224.1443
3224.7846
3229.0933
3821.2285
3861.7406
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4315
1.2030
-2.9637
4.6910
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-308.3510
-151.7569
-182.8392
83.3751
-101.6137
53.3301
Report data
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