GENERAL INFO
Title:
propiconazole_RR_CONF20_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202374
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:
-1817.26283172
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26283172
Eh
Zero-point correction
0.306891
Eh
Thermal correction to Energy
0.327045
Eh
Thermal correction to Enthalpy
0.327989
Eh
Thermal correction to Gibbs Free Energy
0.256012
Eh
Sum of electronic and zero-point Energies
-1816.955941
Eh
Sum of electronic and thermal Energies
-1816.935786
Eh
Sum of electronic and thermal Enthalpies
-1816.934842
Eh
Sum of electronic and thermal Free Energies
-1817.006820
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3459
26.4000
43.5192
61.1710
79.4108
90.3851
95.4777
106.5963
137.1117
155.0483
163.1628
170.5066
173.4806
211.5413
234.8105
257.9203
277.2276
311.9527
324.3592
349.8947
362.6964
383.7677
404.3139
420.9611
469.0905
479.0077
503.6028
534.3011
570.4521
631.5281
663.0733
681.2124
687.5215
699.1982
734.5819
747.1923
762.8169
770.2353
813.9099
839.7514
853.2723
888.8213
891.1509
893.8971
906.4089
907.4131
910.8504
941.1170
985.6838
997.5890
1006.3949
1018.5115
1019.3234
1035.6436
1050.0734
1069.9889
1087.6443
1094.0036
1118.3422
1127.3588
1139.8663
1167.7301
1174.2808
1178.2065
1205.9207
1239.0294
1244.8368
1249.0685
1273.4181
1287.1345
1291.3990
1301.3375
1305.6188
1331.6055
1337.3125
1356.2835
1367.5016
1389.2985
1391.5083
1393.5797
1402.9476
1404.6286
1413.0719
1462.6906
1469.8363
1481.2956
1483.0906
1483.5188
1494.7090
1496.5541
1506.5663
1540.0425
1590.6814
1618.1929
3010.3854
3015.2116
3025.2190
3035.2172
3039.9451
3057.1723
3072.4191
3078.8678
3081.4644
3098.2840
3138.4959
3160.2246
3203.5429
3215.1404
3216.2579
3261.9315
3271.9660
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26283172
Eh
Energy
Value
Units
HF
-1817.2628317
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26283172
Eh
Energy
Value
Units
HF
-1817.2628317
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33337309
Eh
Energy
Value
Units
HF
-1817.3333731
Eh
Report data
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