GENERAL INFO
Title:
mefentrifluconazole_CONF35_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202976
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H15ClF3N3O2
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:
-1769.81520060
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81520060
Eh
Zero-point correction
0.308536
Eh
Thermal correction to Energy
0.331768
Eh
Thermal correction to Enthalpy
0.332712
Eh
Thermal correction to Gibbs Free Energy
0.252839
Eh
Sum of electronic and zero-point Energies
-1769.506665
Eh
Sum of electronic and thermal Energies
-1769.483433
Eh
Sum of electronic and thermal Enthalpies
-1769.482489
Eh
Sum of electronic and thermal Free Energies
-1769.562362
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.4556
23.1404
29.8743
37.5488
40.4457
62.6418
88.2096
106.0644
117.5445
133.5747
139.2943
157.7173
186.4425
196.9347
248.7947
252.9137
270.1160
282.8879
309.2565
310.5041
336.1034
348.8861
361.1904
377.5488
390.0556
392.1991
414.8972
427.6158
432.2862
460.4683
472.9662
491.7528
519.6392
524.0347
559.4871
581.3955
607.1907
626.8319
638.9786
659.5345
662.1625
684.0006
688.0452
697.5825
728.9420
750.4325
762.6241
777.0036
823.5892
826.9697
848.1628
861.6690
886.5253
890.5101
903.1552
908.7867
910.3033
931.8731
940.2921
964.5841
972.4341
983.6147
986.2557
1025.4832
1027.8189
1039.1872
1054.8443
1081.9966
1088.0469
1102.2245
1109.8055
1126.2261
1126.6652
1131.7242
1164.2870
1187.4054
1203.9446
1216.0113
1237.7876
1254.6444
1258.2409
1273.5565
1288.1664
1312.1639
1316.7848
1317.1159
1326.8058
1336.4285
1353.2198
1381.3592
1392.0381
1417.0536
1426.3608
1442.1071
1472.2848
1480.3848
1489.0886
1503.0628
1511.2880
1527.8894
1538.0764
1607.7723
1621.5857
1624.0574
1649.6440
3044.4257
3103.0689
3113.4553
3140.2993
3171.0319
3196.3719
3198.1557
3205.0224
3209.6640
3210.8711
3224.1311
3228.2129
3260.5237
3271.5046
3791.3696
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81520060
Eh
Energy
Value
Units
HF
-1769.8152006
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81520060
Eh
Energy
Value
Units
HF
-1769.8152006
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90758592
Eh
Energy
Value
Units
HF
-1769.9075859
Eh
Report data
This HTML file