GENERAL INFO
Title:
INT_C2P
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1743
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Borowski, Tomasz
Formula:
C 19 H 13 N 1 O 4
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:
-1087.45293884
Eh
Zero-point correction
0.281642
Eh
Thermal correction to Energy
0.300394
Eh
Thermal correction to Enthalpy
0.301339
Eh
Thermal correction to Gibbs Free Energy
0.233103
Eh
Sum of electronic and zero-point Energies
-1087.171297
Eh
Sum of electronic and thermal Energies
-1087.152544
Eh
Sum of electronic and thermal Enthalpies
-1087.151600
Eh
Sum of electronic and thermal Free Energies
-1087.219836
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5638
25.3158
36.6730
72.3981
81.2752
105.9812
117.2023
146.7868
175.3308
221.5012
235.3781
255.6407
266.2062
287.7423
325.5555
329.1603
364.5713
380.2775
385.9374
403.5376
421.4480
428.0148
461.8287
489.8729
492.3898
516.2768
535.2201
542.4819
563.8265
598.0074
627.8000
636.2749
656.9279
682.5734
700.6988
724.5018
731.8889
775.2006
784.5317
795.1573
796.9402
806.5924
838.1460
875.6113
879.7050
912.5342
932.8660
937.2128
953.4988
969.5469
977.6839
1007.5688
1017.1878
1019.5980
1027.0110
1028.4444
1032.1659
1037.6193
1048.4037
1063.9207
1108.6391
1125.8989
1161.4672
1174.1830
1187.3541
1206.3486
1213.8150
1222.8929
1239.9884
1269.4242
1297.6704
1304.9735
1330.2011
1337.5929
1362.5454
1374.1469
1400.8476
1408.8997
1434.7959
1478.4238
1495.7020
1512.7659
1539.4891
1544.0850
1580.5112
1641.3343
1657.7202
1673.7992
1676.9363
1699.2628
1785.9767
1859.1187
3195.1258
3196.4814
3199.8326
3200.0981
3209.8064
3210.4653
3211.4644
3219.3558
3223.7475
3228.0520
3240.9975
3625.7318
3795.1459
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3546
-5.0312
-6.0208
8.9736
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-363.2566
26.0796
-209.8616
-86.5936
-190.9254
58.3633
Report data
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