GENERAL INFO
Title:
propiconazole_RR_CONF133_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202404
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.26499294
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26499294
Eh
Zero-point correction
0.306301
Eh
Thermal correction to Energy
0.326647
Eh
Thermal correction to Enthalpy
0.327592
Eh
Thermal correction to Gibbs Free Energy
0.254232
Eh
Sum of electronic and zero-point Energies
-1816.958692
Eh
Sum of electronic and thermal Energies
-1816.938345
Eh
Sum of electronic and thermal Enthalpies
-1816.937401
Eh
Sum of electronic and thermal Free Energies
-1817.010761
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1792
26.6313
35.1413
55.8989
65.2686
75.3700
88.9850
102.0944
112.0398
151.9241
167.2778
172.3608
190.9949
202.0279
247.6466
259.6920
266.4295
296.3645
330.8977
344.9782
369.8468
379.8366
400.8966
413.3120
460.0839
490.7703
506.1059
523.7464
575.5006
639.3471
664.6005
668.9692
678.6963
688.9450
711.6819
743.7161
757.7269
790.4577
819.8261
841.7947
848.1876
882.5110
884.0554
894.0195
904.3218
907.1720
910.3852
917.0465
980.8088
987.4303
1004.8901
1020.5883
1022.3601
1037.1261
1056.8569
1071.4716
1077.5153
1101.9208
1114.3791
1124.7518
1141.4941
1162.1392
1166.0520
1193.3827
1211.8393
1221.7861
1237.0797
1249.9119
1269.1011
1281.1453
1285.5057
1291.6954
1306.8998
1326.8936
1330.9168
1351.5208
1372.8375
1386.0656
1392.7707
1399.8486
1403.3279
1405.5005
1424.3700
1458.2701
1459.7425
1477.2963
1480.3437
1482.6490
1488.7995
1495.0683
1500.4596
1536.6626
1590.7230
1617.0586
3011.1190
3014.7244
3016.5550
3026.7955
3033.1511
3041.5879
3060.6325
3076.5439
3080.6053
3108.5928
3138.5498
3176.3022
3206.6992
3212.5535
3221.3431
3261.6921
3282.1997
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26499294
Eh
Energy
Value
Units
HF
-1817.2649929
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26499294
Eh
Energy
Value
Units
HF
-1817.2649929
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33548417
Eh
Energy
Value
Units
HF
-1817.3354842
Eh
Report data
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