GENERAL INFO
Title:
oxpoconazole_CONF169_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214905
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H24ClN3O2
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:
-1513.77197635
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77197635
Eh
Zero-point correction
0.406230
Eh
Thermal correction to Energy
0.429862
Eh
Thermal correction to Enthalpy
0.430806
Eh
Thermal correction to Gibbs Free Energy
0.351214
Eh
Sum of electronic and zero-point Energies
-1513.365747
Eh
Sum of electronic and thermal Energies
-1513.342114
Eh
Sum of electronic and thermal Enthalpies
-1513.341170
Eh
Sum of electronic and thermal Free Energies
-1513.420762
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8295
19.1478
36.0326
46.8996
57.3985
63.3939
81.7126
89.8702
107.0974
125.8462
165.3918
184.3319
204.4600
222.4441
229.5902
237.7960
245.9086
249.3454
263.2998
273.5762
279.6361
301.7188
323.3120
363.1423
369.9874
387.0899
393.3727
401.8363
418.8762
430.5107
441.7297
490.7319
506.9579
544.2199
561.9527
566.8191
624.3796
631.3855
643.8793
654.9214
675.0579
702.7236
731.8723
774.3743
779.5467
781.4575
805.9227
816.7012
832.1210
839.4358
848.7181
853.0170
881.8777
888.8356
904.3123
923.1145
943.9443
950.2389
961.3956
967.8167
975.6211
988.7554
995.8624
1012.7952
1025.6816
1033.5639
1046.0668
1062.4662
1065.9504
1077.2615
1087.4954
1090.6173
1107.7813
1123.8588
1126.0237
1142.9557
1192.5060
1202.5563
1208.9210
1219.3258
1221.1838
1236.1313
1247.7133
1263.1893
1271.2848
1286.6907
1292.0191
1315.2194
1317.3873
1325.7892
1349.4652
1354.6397
1362.6197
1367.3314
1386.3877
1399.9793
1408.7249
1412.6067
1414.9360
1418.2963
1431.4879
1467.8015
1471.9727
1478.1979
1480.2108
1483.1783
1484.3057
1487.0852
1494.1548
1495.0926
1507.1466
1514.9380
1519.5244
1539.5398
1610.5044
1626.6887
1650.0809
3031.1047
3036.4711
3038.6442
3040.6496
3043.3139
3058.2775
3060.3849
3070.4662
3082.9578
3102.3918
3106.2103
3112.2931
3126.3845
3131.0854
3133.8835
3136.0236
3154.9069
3170.0700
3178.2365
3199.4028
3200.7934
3250.9170
3266.0395
3286.4174
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77197635
Eh
Energy
Value
Units
HF
-1513.7719763
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77197635
Eh
Energy
Value
Units
HF
-1513.7719763
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.84650089
Eh
Energy
Value
Units
HF
-1513.8465009
Eh
Report data
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