GENERAL INFO
Title:
triticonazole_Z_CONF30_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200957
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.84421252
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84421252
Eh
Zero-point correction
0.345211
Eh
Thermal correction to Energy
0.365073
Eh
Thermal correction to Enthalpy
0.366017
Eh
Thermal correction to Gibbs Free Energy
0.296504
Eh
Sum of electronic and zero-point Energies
-1359.499001
Eh
Sum of electronic and thermal Energies
-1359.479140
Eh
Sum of electronic and thermal Enthalpies
-1359.478195
Eh
Sum of electronic and thermal Free Energies
-1359.547709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.8546
34.3916
56.2323
70.3457
86.6980
100.1283
107.1481
144.4267
174.5526
192.1422
204.8330
223.2603
251.7020
262.3373
273.5820
299.7020
317.0758
332.7411
333.2276
350.3203
372.8912
382.1704
400.9684
420.7736
426.5274
434.0634
476.2536
525.3039
536.9826
567.9404
607.1495
623.9815
647.6402
661.9768
684.9931
691.4833
722.5456
732.6275
766.6603
795.3645
830.9730
832.3649
838.4724
877.9368
883.8841
905.7139
909.2883
919.3277
929.5501
941.3254
964.3701
969.5622
986.3955
988.0559
994.7698
1011.1782
1020.4151
1022.4217
1029.5171
1060.5478
1083.6260
1095.3238
1124.8060
1132.4066
1136.3319
1149.5048
1190.1868
1202.0878
1212.6141
1231.1730
1235.5063
1241.2700
1248.7020
1276.7179
1287.2697
1311.1606
1318.8578
1323.2923
1332.5635
1341.5012
1356.2115
1388.7798
1399.9887
1404.2548
1411.6829
1418.9987
1439.5505
1459.9767
1462.9192
1476.5794
1479.7408
1487.5672
1493.9488
1499.4614
1502.9891
1518.1023
1537.0727
1596.9205
1623.1553
1704.2523
3018.4636
3028.1660
3030.9707
3042.5821
3061.4250
3078.5576
3086.8153
3089.0133
3092.9215
3096.9183
3098.8916
3145.5609
3160.3462
3176.8543
3196.3689
3200.8720
3236.2332
3260.6425
3278.3380
3776.1327
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84421252
Eh
Energy
Value
Units
HF
-1359.8442125
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84421252
Eh
Energy
Value
Units
HF
-1359.8442125
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90764092
Eh
Energy
Value
Units
HF
-1359.9076409
Eh
Report data
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