GENERAL INFO
Title:
propiconazole_RR_CONF112_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202419
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.26395312
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26395312
Eh
Zero-point correction
0.306702
Eh
Thermal correction to Energy
0.327056
Eh
Thermal correction to Enthalpy
0.328000
Eh
Thermal correction to Gibbs Free Energy
0.254083
Eh
Sum of electronic and zero-point Energies
-1816.957251
Eh
Sum of electronic and thermal Energies
-1816.936897
Eh
Sum of electronic and thermal Enthalpies
-1816.935953
Eh
Sum of electronic and thermal Free Energies
-1817.009870
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9170
22.1845
35.6647
47.8633
60.5717
74.8964
90.6936
105.2590
132.5320
147.0925
156.9952
170.2781
175.4714
204.9531
241.7143
253.7552
257.3092
306.2083
328.1836
348.5321
374.1698
387.5463
402.6931
426.5796
464.0529
478.2673
504.7954
532.7853
575.4610
645.1687
670.8761
680.6874
688.8043
703.6854
715.2596
744.9720
761.3361
790.8015
825.2677
844.3224
861.6771
883.9418
884.4498
887.6014
901.7306
905.1447
906.8923
922.3809
987.2802
994.7140
1005.1905
1012.7056
1023.6014
1035.7659
1051.3905
1072.2704
1084.4320
1094.3263
1117.0756
1124.6291
1139.5066
1166.4497
1174.9325
1205.1081
1212.4075
1229.5668
1238.7735
1247.0407
1271.8311
1284.8571
1289.5510
1299.3865
1307.3053
1328.1753
1334.0446
1360.0433
1367.9240
1390.9503
1392.3054
1400.6908
1402.9832
1405.1133
1413.5893
1459.9742
1468.5428
1480.6450
1481.5477
1483.4853
1492.4792
1495.2159
1508.0927
1537.3281
1591.4679
1618.2475
3010.1377
3015.0842
3020.0477
3034.6117
3041.7956
3054.7559
3069.7864
3077.7896
3081.3117
3110.7264
3133.8358
3174.3744
3204.1977
3214.9563
3216.4679
3262.1571
3278.4091
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26395312
Eh
Energy
Value
Units
HF
-1817.2639531
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26395312
Eh
Energy
Value
Units
HF
-1817.2639531
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33455102
Eh
Energy
Value
Units
HF
-1817.334551
Eh
Report data
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