GENERAL INFO
Title:
triadimenol_RS_CONF2_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201080
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18ClN3O2
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53823827
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53823827
Eh
Zero-point correction
0.308089
Eh
Thermal correction to Energy
0.327165
Eh
Thermal correction to Enthalpy
0.328109
Eh
Thermal correction to Gibbs Free Energy
0.259763
Eh
Sum of electronic and zero-point Energies
-1319.230149
Eh
Sum of electronic and thermal Energies
-1319.211073
Eh
Sum of electronic and thermal Enthalpies
-1319.210129
Eh
Sum of electronic and thermal Free Energies
-1319.278475
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.1011
40.9143
46.7993
65.2726
86.0649
95.2912
99.4707
122.8963
197.2895
200.4866
220.2171
237.5641
254.8559
273.3341
286.0686
298.6106
319.3432
330.2999
357.2440
365.7637
385.0611
391.6402
405.8297
411.1330
426.6610
482.5239
516.3187
532.0745
551.3122
593.2605
643.6874
664.3830
678.3862
689.9097
714.0089
769.2844
814.6391
819.3734
838.5809
841.1235
885.4802
907.1267
916.5229
942.7999
948.5569
951.3661
954.1538
971.4416
975.3733
1016.7189
1021.6692
1024.4674
1033.6438
1049.9821
1074.5289
1095.9025
1099.5301
1142.5839
1144.3483
1191.1516
1202.1519
1213.0133
1214.7849
1231.5054
1234.5137
1259.0079
1294.6780
1300.4262
1318.0235
1334.2629
1336.7931
1366.6362
1395.7991
1398.6621
1400.1540
1403.6851
1413.3432
1432.3344
1439.3454
1464.9513
1475.2158
1481.3972
1485.3372
1497.7903
1504.4749
1517.9790
1518.9360
1530.8473
1620.2865
1629.4107
3000.2926
3019.5162
3023.1932
3030.7148
3078.1993
3082.8274
3085.6416
3095.0276
3112.0255
3113.5958
3126.4777
3188.3081
3197.7823
3204.1781
3218.3535
3250.1747
3266.7969
3789.3282
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53823827
Eh
Energy
Value
Units
HF
-1319.5382383
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53823827
Eh
Energy
Value
Units
HF
-1319.5382383
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.60067258
Eh
Energy
Value
Units
HF
-1319.6006726
Eh
Report data
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