GENERAL INFO
Title:
propiconazole_RR_CONF108_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202423
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:
-1817.26312304
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26312304
Eh
Zero-point correction
0.306394
Eh
Thermal correction to Energy
0.326649
Eh
Thermal correction to Enthalpy
0.327593
Eh
Thermal correction to Gibbs Free Energy
0.255172
Eh
Sum of electronic and zero-point Energies
-1816.956729
Eh
Sum of electronic and thermal Energies
-1816.936474
Eh
Sum of electronic and thermal Enthalpies
-1816.935530
Eh
Sum of electronic and thermal Free Energies
-1817.007951
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.3524
28.7656
45.2965
48.7668
70.7549
75.1206
95.8585
106.5691
137.5595
150.3342
165.4909
174.5966
186.9003
205.8454
240.4818
250.8091
256.6877
311.9944
326.9993
344.5307
360.9252
395.9883
402.6619
428.7540
457.4402
474.9033
501.7358
520.2478
568.1390
622.5797
663.8251
681.6623
688.4768
733.7632
736.9738
741.7136
770.7212
777.4399
805.2035
837.2224
860.7164
882.0852
884.6753
889.2385
906.1334
907.9667
911.8696
926.3770
972.0081
980.9489
990.4635
1011.7318
1023.0335
1034.1290
1046.0831
1055.5127
1083.3564
1086.1248
1117.4500
1125.9059
1127.4957
1142.0797
1164.3145
1169.2015
1188.8890
1236.0256
1239.5343
1256.4860
1264.3354
1285.0593
1288.2649
1296.4130
1307.4259
1324.9227
1334.1613
1345.7836
1372.8609
1381.5655
1383.1132
1389.8084
1402.3229
1405.5808
1408.8100
1467.3016
1467.4463
1480.1165
1480.4812
1482.1481
1493.3782
1495.2807
1501.2486
1537.9004
1591.6544
1619.5342
3011.3562
3015.0719
3026.1950
3037.1731
3048.2191
3065.3082
3077.5035
3080.8605
3093.3232
3111.3369
3132.1208
3171.4194
3207.9421
3214.5546
3224.4549
3261.7554
3269.1925
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26312304
Eh
Energy
Value
Units
HF
-1817.263123
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26312304
Eh
Energy
Value
Units
HF
-1817.263123
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33377608
Eh
Energy
Value
Units
HF
-1817.3337761
Eh
Report data
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