GENERAL INFO
Title:
propiconazole_RR_CONF215_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202369
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:
-1817.26384624
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26384624
Eh
Zero-point correction
0.306691
Eh
Thermal correction to Energy
0.326880
Eh
Thermal correction to Enthalpy
0.327824
Eh
Thermal correction to Gibbs Free Energy
0.255634
Eh
Sum of electronic and zero-point Energies
-1816.957155
Eh
Sum of electronic and thermal Energies
-1816.936967
Eh
Sum of electronic and thermal Enthalpies
-1816.936022
Eh
Sum of electronic and thermal Free Energies
-1817.008213
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.3737
36.2888
41.7265
51.6893
61.9523
80.1132
95.0913
119.8254
120.5959
142.0839
168.4025
176.8596
192.7248
203.0783
234.9375
263.4480
288.3636
307.4983
324.0903
347.1899
373.5646
400.5259
405.0850
445.3652
454.8594
461.8328
507.7067
528.2932
578.4796
634.1930
642.4422
670.7139
677.0372
689.0033
715.0173
743.1137
787.8666
792.0984
821.0776
840.0546
845.1635
883.7556
886.3966
886.8544
904.1780
907.6193
914.3806
914.8909
976.6872
987.2135
991.1558
1019.8931
1023.2807
1028.9854
1057.8229
1065.8633
1076.7707
1091.0345
1115.6103
1126.7065
1144.5611
1156.0043
1166.1653
1179.9287
1206.1532
1231.3356
1235.8457
1241.9075
1270.4435
1284.1978
1287.2709
1294.6126
1307.3782
1329.4240
1348.6078
1355.2155
1374.2427
1383.1377
1386.8339
1397.2248
1406.1233
1411.1876
1426.9474
1461.9104
1472.0172
1476.3997
1482.9733
1487.1804
1491.7177
1492.6860
1501.7605
1538.3502
1591.7051
1618.9427
3015.8988
3019.7465
3022.5606
3026.7410
3039.4505
3050.3767
3066.6060
3079.6710
3095.4808
3107.3645
3146.3295
3177.1677
3206.4095
3213.3209
3218.7717
3262.2795
3280.2312
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26384624
Eh
Energy
Value
Units
HF
-1817.2638462
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26384624
Eh
Energy
Value
Units
HF
-1817.2638462
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33435948
Eh
Energy
Value
Units
HF
-1817.3343595
Eh
Report data
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