GENERAL INFO
Title:
fenarimol_CONF7_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215320
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H12Cl2N2O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46728477
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46728477
Eh
Zero-point correction
0.251140
Eh
Thermal correction to Energy
0.269412
Eh
Thermal correction to Enthalpy
0.270356
Eh
Thermal correction to Gibbs Free Energy
0.203377
Eh
Sum of electronic and zero-point Energies
-1760.216144
Eh
Sum of electronic and thermal Energies
-1760.197873
Eh
Sum of electronic and thermal Enthalpies
-1760.196928
Eh
Sum of electronic and thermal Free Energies
-1760.263908
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.4332
39.7862
50.5054
57.3771
77.4058
85.4905
138.0202
150.7908
172.3891
202.4751
233.4066
245.7158
261.2404
284.5596
313.1763
329.7524
335.3362
362.2046
380.4038
410.4575
419.4945
424.6021
449.4429
473.8293
502.3814
524.8445
549.3941
597.2067
642.5119
648.2464
649.9579
694.4403
711.7060
741.7696
746.1717
749.2230
757.8193
770.4248
835.0754
836.3912
880.1667
909.4328
918.4265
959.1312
974.9919
977.8897
991.9067
1010.7397
1012.2332
1017.0278
1022.1308
1031.1159
1047.1293
1069.7004
1077.3323
1097.7628
1124.8488
1144.0410
1149.2691
1183.7977
1188.6931
1202.2468
1212.6022
1216.4929
1219.0017
1239.8894
1300.4088
1305.9265
1313.4195
1333.9839
1342.3169
1394.5898
1423.2618
1451.4838
1458.4338
1467.9270
1493.8302
1518.2382
1602.0169
1607.4756
1611.6377
1619.0257
1625.2747
1627.5044
3180.9357
3181.7914
3192.3388
3192.9661
3194.3221
3197.5610
3202.5032
3203.2036
3206.8959
3212.4163
3214.5727
3794.7676
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46728477
Eh
Energy
Value
Units
HF
-1760.4672848
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46728477
Eh
Energy
Value
Units
HF
-1760.4672848
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.53428230
Eh
Energy
Value
Units
HF
-1760.5342823
Eh
Report data
This HTML file