GENERAL INFO
Title:
triticonazole_Z_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200983
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235155
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235155
Eh
Zero-point correction
0.345441
Eh
Thermal correction to Energy
0.365260
Eh
Thermal correction to Enthalpy
0.366204
Eh
Thermal correction to Gibbs Free Energy
0.295730
Eh
Sum of electronic and zero-point Energies
-1359.506911
Eh
Sum of electronic and thermal Energies
-1359.487092
Eh
Sum of electronic and thermal Enthalpies
-1359.486147
Eh
Sum of electronic and thermal Free Energies
-1359.556622
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7673
30.0663
50.2585
59.9919
83.1866
95.2639
113.3094
135.5844
163.1180
182.0345
201.0051
223.2698
240.5277
251.4355
267.1056
309.4258
324.9127
340.6318
344.6786
358.6139
377.1150
399.4094
420.9440
422.6110
430.6372
480.8120
525.6002
533.6906
552.1463
582.6365
605.7517
629.4493
649.2145
662.7315
684.4803
692.3355
727.2489
735.0021
769.7926
802.1498
827.3218
832.6953
839.5751
878.5874
880.0368
902.1342
903.1736
919.3424
936.7109
956.0769
963.7407
968.6187
983.4059
986.5218
1005.1051
1012.7269
1020.4431
1021.5258
1032.5101
1049.6211
1094.7787
1097.1453
1134.5166
1141.4077
1149.2735
1153.7338
1198.8269
1211.8847
1216.0560
1230.8057
1240.7795
1248.3410
1250.3895
1273.1064
1295.2290
1309.7330
1315.1481
1331.1255
1335.4817
1341.2519
1369.2847
1380.8427
1403.0867
1407.9860
1410.6559
1422.8923
1441.8446
1467.1293
1475.4747
1480.0828
1483.8559
1489.0136
1499.4407
1504.2826
1507.1481
1517.9037
1531.9127
1597.5073
1624.3946
1706.5752
3019.4451
3026.0110
3026.8021
3040.6920
3055.6115
3079.9482
3084.1127
3087.0737
3088.2109
3094.2830
3103.7841
3139.5037
3153.5358
3170.9245
3193.4468
3197.2180
3235.0181
3250.3903
3261.6216
3640.2448
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235155
Eh
Energy
Value
Units
HF
-1359.8523515
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235155
Eh
Energy
Value
Units
HF
-1359.8523515
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91614713
Eh
Energy
Value
Units
HF
-1359.9161471
Eh
Report data
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