GENERAL INFO
Title:
S1_5a
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1771
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Borowski, Tomasz
Formula:
C 19 H 13 N 1 O 2
Calculation type:
Single point TS
Method(s):
RwB97XD TD-FC - 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:
-937.088191785
Eh
Zero-point correction
0.273389
Eh
Thermal correction to Energy
0.289523
Eh
Thermal correction to Enthalpy
0.290467
Eh
Thermal correction to Gibbs Free Energy
0.229584
Eh
Sum of electronic and zero-point Energies
-936.738866
Eh
Sum of electronic and thermal Energies
-936.722732
Eh
Sum of electronic and thermal Enthalpies
-936.721787
Eh
Sum of electronic and thermal Free Energies
-936.782670
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.2742
57.0106
78.6369
87.5624
102.7890
141.2024
184.4037
223.9606
232.0283
254.4148
298.9988
320.6222
335.2001
357.2212
381.7171
405.0727
419.3765
427.5764
477.0107
496.9187
522.8592
540.7332
547.5027
565.0565
605.6463
628.1475
633.8703
660.1427
669.3828
685.3920
702.1744
709.2853
717.9655
757.7407
767.3917
777.2855
779.6520
794.3472
812.8325
856.3412
859.4536
878.8956
904.5785
909.5233
929.8065
941.1445
981.4731
1007.2168
1009.6030
1012.5857
1023.6367
1027.1617
1063.2542
1064.4685
1126.1818
1133.9528
1167.7960
1176.9936
1189.0468
1209.9382
1224.0178
1226.3685
1261.6630
1282.5846
1297.8387
1309.2148
1332.3592
1352.7965
1372.3336
1379.1931
1389.6418
1409.9354
1440.6635
1475.2537
1491.6782
1511.2808
1532.8181
1536.6981
1552.1449
1574.2990
1598.4995
1612.2382
1625.4161
1648.6781
1657.6946
1671.7764
3192.4481
3193.3351
3196.0005
3199.2433
3200.4342
3209.3246
3209.9908
3215.0478
3222.6737
3223.1295
3261.0215
3619.1282
3623.4601
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1361
6.4924
2.1046
7.9804
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-372.8645
-327.9487
-110.9137
287.8955
48.1402
-0.6154
Report data
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