GENERAL INFO
Title:
imazalil_CONF90_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215156
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H14Cl2N2O
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:
-1647.29747000
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.29747000
Eh
Zero-point correction
0.255114
Eh
Thermal correction to Energy
0.273145
Eh
Thermal correction to Enthalpy
0.274089
Eh
Thermal correction to Gibbs Free Energy
0.205133
Eh
Sum of electronic and zero-point Energies
-1647.042356
Eh
Sum of electronic and thermal Energies
-1647.024325
Eh
Sum of electronic and thermal Enthalpies
-1647.023381
Eh
Sum of electronic and thermal Free Energies
-1647.092337
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5821
29.6218
34.3627
44.4282
47.1800
67.9409
86.3601
114.3988
145.0580
151.6641
171.5535
193.1445
203.6403
257.5946
304.2250
337.1497
372.3125
395.3443
399.6248
426.1236
443.7369
462.1334
521.7456
554.4645
577.9109
636.6652
660.4069
667.6231
671.2736
702.2761
731.3524
747.8155
785.4403
835.7681
841.6090
867.4164
875.1360
884.3569
887.7810
923.5979
942.7892
966.8913
984.7941
992.3617
1022.0216
1031.1552
1046.1754
1051.4100
1082.8896
1091.9818
1100.6444
1112.1834
1123.6909
1165.8995
1172.9010
1211.2020
1237.0417
1261.5265
1275.6083
1286.1079
1298.4054
1308.7251
1309.2381
1334.3017
1371.2976
1379.6516
1400.4022
1406.5537
1418.1072
1430.2164
1456.2230
1473.5146
1493.5631
1495.9895
1531.1591
1538.3275
1595.8937
1621.0194
1699.6193
2996.8028
3036.9990
3042.3882
3085.9125
3122.3668
3139.2752
3141.2634
3197.7657
3210.6215
3212.4150
3215.6701
3244.4686
3260.7934
3269.9136
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.29747000
Eh
Energy
Value
Units
HF
-1647.29747
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.29747000
Eh
Energy
Value
Units
HF
-1647.29747
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.35771710
Eh
Energy
Value
Units
HF
-1647.3577171
Eh
Report data
This HTML file