GENERAL INFO
Title:
penconazole_CONF2_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202657
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.34294933
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34294933
Eh
Zero-point correction
0.262966
Eh
Thermal correction to Energy
0.279974
Eh
Thermal correction to Enthalpy
0.280918
Eh
Thermal correction to Gibbs Free Energy
0.215613
Eh
Sum of electronic and zero-point Energies
-1589.079984
Eh
Sum of electronic and thermal Energies
-1589.062975
Eh
Sum of electronic and thermal Enthalpies
-1589.062031
Eh
Sum of electronic and thermal Free Energies
-1589.127337
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.5262
32.9362
41.2987
62.8324
78.4227
89.7046
115.6193
146.1247
170.7945
178.1399
199.1825
218.0108
254.9085
282.8873
295.8315
342.1870
383.5907
398.4734
413.6899
435.4377
457.3501
528.4883
570.4561
597.7523
633.7565
658.0632
684.8189
691.1105
721.7863
760.1215
777.4789
817.7363
839.6292
880.8201
883.4739
891.6764
902.8854
908.4292
918.3275
931.7536
979.1665
984.9631
1022.6260
1051.1571
1051.6730
1080.2635
1111.6354
1117.2850
1127.3865
1129.0032
1174.4885
1195.0879
1227.9735
1236.0702
1252.8986
1268.5780
1285.5969
1297.6046
1316.4940
1319.4089
1331.8377
1343.0555
1376.0175
1393.0109
1397.4188
1402.4790
1404.8838
1416.7757
1471.0290
1472.4718
1481.4071
1484.5381
1488.3587
1498.1922
1507.2803
1536.1728
1592.8535
1620.8930
3011.2085
3013.7674
3027.0407
3042.3071
3058.8308
3072.0462
3079.0304
3079.4005
3087.3902
3139.1830
3194.8963
3210.7699
3215.4417
3258.0657
3270.6132
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34294933
Eh
Energy
Value
Units
HF
-1589.3429493
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34294933
Eh
Energy
Value
Units
HF
-1589.3429493
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.39764133
Eh
Energy
Value
Units
HF
-1589.3976413
Eh
Report data
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