GENERAL INFO
Title:
P
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1738
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Borowski, Tomasz
Formula:
C 19 H 13 N 1 O 4
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:
-1087.59078926
Eh
Zero-point correction
0.278688
Eh
Thermal correction to Energy
0.299922
Eh
Thermal correction to Enthalpy
0.300866
Eh
Thermal correction to Gibbs Free Energy
0.224628
Eh
Sum of electronic and zero-point Energies
-1087.312101
Eh
Sum of electronic and thermal Energies
-1087.290867
Eh
Sum of electronic and thermal Enthalpies
-1087.289923
Eh
Sum of electronic and thermal Free Energies
-1087.366161
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8368
25.8549
29.3260
44.8811
51.8393
52.0479
76.4779
90.7090
95.7288
107.9662
118.3178
124.8921
154.4541
178.2233
195.8943
230.8519
271.8527
310.7446
327.8954
339.4875
387.1756
406.2334
420.0286
444.7168
482.4896
496.4491
506.5525
535.6584
551.9499
572.2668
586.2587
597.5519
634.8487
645.3433
675.2989
719.3429
723.2906
729.0183
742.2712
774.8297
781.6535
799.4466
806.8600
827.5584
854.4298
882.4432
886.0125
912.8381
935.6593
951.9454
960.5186
974.7778
1005.5976
1020.1727
1026.9737
1029.3625
1039.4725
1052.3364
1060.1756
1090.9808
1116.4900
1154.4906
1170.9586
1176.8631
1187.8035
1200.8012
1210.2231
1215.4320
1265.2839
1285.4139
1306.1831
1316.8380
1336.9118
1359.9031
1362.5968
1392.2872
1411.4355
1433.1350
1489.7832
1496.7800
1517.3756
1533.5336
1546.8147
1577.8980
1646.0851
1653.4549
1675.9579
1676.8213
1711.5476
1738.4326
1794.4385
2252.1407
3195.7183
3200.1954
3200.2210
3201.5062
3206.6241
3210.5740
3211.8238
3214.1100
3222.5311
3223.3359
3228.4413
3659.9749
3764.7367
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8513
-7.0477
0.6185
7.3130
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-212.3021
89.4132
-121.6476
-180.3592
18.2902
-52.6039
Report data
This HTML file