GENERAL INFO
Title:
flusilazole_CONF69_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204027
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C16H15F2N3Si
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:
-1272.52356887
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.52356887
Eh
Zero-point correction
0.278984
Eh
Thermal correction to Energy
0.298521
Eh
Thermal correction to Enthalpy
0.299465
Eh
Thermal correction to Gibbs Free Energy
0.227920
Eh
Sum of electronic and zero-point Energies
-1272.244585
Eh
Sum of electronic and thermal Energies
-1272.225048
Eh
Sum of electronic and thermal Enthalpies
-1272.224104
Eh
Sum of electronic and thermal Free Energies
-1272.295649
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.0708
14.3361
26.5106
37.5126
42.3898
57.9170
81.4940
96.5155
120.1070
146.6882
164.9152
170.1737
175.9792
207.1451
227.6727
289.5336
305.9385
343.8987
358.5295
376.2827
412.2633
414.4166
415.9148
419.1218
427.5041
519.4549
524.2528
591.1264
627.8477
639.2394
640.8695
648.9735
672.4673
686.7790
703.9494
716.7102
724.6170
730.1258
773.6550
802.6371
820.0102
827.1268
830.9623
832.2427
838.3919
840.1378
842.7180
871.9081
900.8389
910.4318
963.9526
964.9588
988.3298
989.6908
1024.7015
1028.5922
1029.2790
1113.5293
1114.2311
1116.1926
1122.3036
1124.4230
1148.4387
1171.0018
1173.1187
1214.4331
1216.2365
1237.8801
1265.8606
1275.6566
1281.8872
1299.7466
1303.9624
1314.0174
1327.6249
1329.9107
1374.7766
1405.7183
1408.5574
1440.4129
1442.0621
1447.0681
1480.2476
1518.4975
1518.8211
1530.8900
1616.3371
1616.9872
1619.2228
1619.9677
3025.6479
3068.1535
3098.8147
3107.4080
3121.4440
3163.8946
3165.0874
3173.8645
3175.3431
3198.4302
3199.6091
3199.9669
3200.3200
3259.1220
3273.0463
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.52356887
Eh
Energy
Value
Units
HF
-1272.5235689
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.52356887
Eh
Energy
Value
Units
HF
-1272.5235689
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.59559173
Eh
Energy
Value
Units
HF
-1272.5955917
Eh
Report data
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