GENERAL INFO
Title:
mefentrifluconazole_CONF39_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202972
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:
-1769.81698346
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698346
Eh
Zero-point correction
0.308769
Eh
Thermal correction to Energy
0.330964
Eh
Thermal correction to Enthalpy
0.331909
Eh
Thermal correction to Gibbs Free Energy
0.255434
Eh
Sum of electronic and zero-point Energies
-1769.508214
Eh
Sum of electronic and thermal Energies
-1769.486019
Eh
Sum of electronic and thermal Enthalpies
-1769.485075
Eh
Sum of electronic and thermal Free Energies
-1769.561550
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.8793
13.3421
23.4684
36.8256
48.3068
65.9451
93.4907
97.7539
109.1795
135.6205
157.1767
175.1756
181.4526
206.9885
228.7830
250.0003
262.7703
266.6885
298.6774
310.4134
331.6478
346.4352
357.4687
366.0586
390.9580
417.0194
425.4030
433.3887
464.9780
478.9838
504.5466
506.4312
529.5730
570.6189
578.9298
581.8961
607.9857
629.7504
639.7613
658.3068
668.6756
684.6449
685.6146
707.9059
725.9794
743.6305
757.2237
775.0926
823.0877
832.6864
848.6695
865.2527
885.4728
891.3233
910.7227
917.4559
929.3432
934.5854
945.7505
959.5485
980.2836
991.0736
996.0069
1022.8328
1030.8570
1037.2677
1056.9700
1073.3774
1090.0256
1092.5349
1121.0699
1131.7039
1135.3790
1146.0038
1171.4391
1189.0665
1199.4253
1221.3971
1237.8948
1245.7390
1256.2143
1273.0291
1291.1867
1312.8479
1319.6435
1325.0842
1327.5335
1331.2083
1367.6795
1379.9778
1408.2978
1417.1345
1426.7175
1438.0862
1471.9518
1480.7472
1487.9387
1496.9830
1509.8561
1531.9174
1538.3507
1612.2432
1618.3193
1629.9855
1646.3959
3041.1832
3098.0787
3114.9218
3128.9539
3163.3832
3195.6390
3197.4760
3199.1066
3208.6966
3209.9347
3217.7976
3228.5070
3262.4047
3275.5959
3647.8558
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698346
Eh
Energy
Value
Units
HF
-1769.8169835
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698346
Eh
Energy
Value
Units
HF
-1769.8169835
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90931785
Eh
Energy
Value
Units
HF
-1769.9093179
Eh
Report data
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