GENERAL INFO
Title:
TS_C2P
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1744
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:
-1087.38075401
Eh
Zero-point correction
0.278581
Eh
Thermal correction to Energy
0.297866
Eh
Thermal correction to Enthalpy
0.298811
Eh
Thermal correction to Gibbs Free Energy
0.229814
Eh
Sum of electronic and zero-point Energies
-1087.102173
Eh
Sum of electronic and thermal Energies
-1087.082888
Eh
Sum of electronic and thermal Enthalpies
-1087.081943
Eh
Sum of electronic and thermal Free Energies
-1087.150940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-166.9695
31.8747
37.1297
41.5954
63.7081
76.0224
84.4737
111.1293
153.8118
170.4935
197.4684
205.2236
214.1869
237.9514
246.0383
273.1439
293.3260
299.0582
335.8968
372.1396
382.2843
415.9459
418.2950
428.7875
466.2755
492.5218
503.8066
526.0971
540.4183
566.3653
608.0260
630.9920
633.6471
660.5382
686.0696
712.8127
713.7686
718.6665
779.3531
789.4741
795.8307
799.5288
811.0655
856.0729
872.7672
894.1773
905.8358
931.8534
939.3699
948.6809
970.5319
976.6083
1013.2604
1016.3675
1017.7306
1025.8481
1037.8368
1040.0658
1054.7369
1063.2755
1127.0773
1128.5777
1169.0934
1179.4279
1190.5449
1212.9386
1220.2618
1224.7082
1283.2763
1294.1646
1306.9407
1332.4976
1337.8643
1341.6852
1372.6918
1384.9467
1414.2230
1441.5582
1477.6833
1498.9583
1515.0339
1519.8188
1543.7947
1571.6056
1640.1618
1646.3026
1656.8777
1670.1887
1689.3528
1697.3149
1790.5527
1816.2527
3202.9975
3203.9401
3207.8437
3210.1816
3213.7085
3217.7337
3218.3058
3219.1244
3228.6193
3228.6793
3247.4346
3286.2900
3811.5789
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3863
-7.1219
-0.2960
9.5705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-449.8997
97.5784
-159.7680
-120.2838
-36.3428
-32.7578
Report data
This HTML file