GENERAL INFO
Title:
mefentrifluconazole_CONF212_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202979
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:
-1769.81560352
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81560352
Eh
Zero-point correction
0.308459
Eh
Thermal correction to Energy
0.331653
Eh
Thermal correction to Enthalpy
0.332598
Eh
Thermal correction to Gibbs Free Energy
0.253432
Eh
Sum of electronic and zero-point Energies
-1769.507144
Eh
Sum of electronic and thermal Energies
-1769.483950
Eh
Sum of electronic and thermal Enthalpies
-1769.483006
Eh
Sum of electronic and thermal Free Energies
-1769.562171
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.3970
24.8843
33.0272
38.8895
48.2187
72.0246
96.7135
108.8277
117.1189
120.5055
153.3738
168.6092
176.9490
205.2840
243.5371
254.4850
261.2046
275.9993
295.4815
306.5458
313.3729
347.0502
359.2798
386.1274
394.5965
402.2596
424.9339
427.2062
437.0779
453.2994
471.7598
504.8947
512.0109
526.9248
567.9378
571.5867
589.6918
638.2173
641.8546
652.8199
661.5486
686.6928
689.7303
701.6221
733.1603
744.5031
753.5776
771.1838
824.4152
836.4144
850.8352
870.0814
882.4518
887.2120
896.7222
905.2143
911.1904
926.9388
943.9701
964.7963
981.9145
984.3522
990.6901
1026.7153
1032.4408
1038.4765
1057.0219
1080.4841
1086.6288
1095.4607
1119.5140
1122.2932
1125.6999
1133.3707
1170.5688
1174.9872
1183.8946
1221.4413
1238.0269
1251.2190
1266.0226
1270.8129
1288.9021
1313.6756
1314.2912
1325.2273
1330.3784
1335.5249
1343.5646
1390.8237
1401.6560
1422.7880
1423.8552
1434.8392
1460.1426
1478.0118
1485.7462
1491.9251
1512.3144
1532.0938
1538.7440
1611.8149
1621.3210
1625.6983
1646.1318
3042.2921
3103.0418
3110.8632
3133.1611
3159.9034
3195.5937
3196.2572
3198.1170
3209.2298
3211.0235
3216.1503
3236.5674
3259.3709
3270.0577
3795.6476
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81560352
Eh
Energy
Value
Units
HF
-1769.8156035
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81560352
Eh
Energy
Value
Units
HF
-1769.8156035
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90799406
Eh
Energy
Value
Units
HF
-1769.9079941
Eh
Report data
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