GENERAL INFO
Title:
propiconazole_RR_CONF70_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202555
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24230302
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24230302
Eh
Zero-point correction
0.306941
Eh
Thermal correction to Energy
0.327231
Eh
Thermal correction to Enthalpy
0.328176
Eh
Thermal correction to Gibbs Free Energy
0.254879
Eh
Sum of electronic and zero-point Energies
-1816.935362
Eh
Sum of electronic and thermal Energies
-1816.915072
Eh
Sum of electronic and thermal Enthalpies
-1816.914127
Eh
Sum of electronic and thermal Free Energies
-1816.987424
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.2050
23.5711
32.6720
44.2453
59.7490
74.3710
93.0355
104.8313
132.7547
157.2975
162.4581
169.6252
173.0914
207.2296
233.9559
254.4950
287.0895
292.9031
335.1483
339.6520
352.5777
398.0444
404.2030
439.5884
463.9865
478.6694
509.1717
534.2412
567.2455
628.0261
666.0925
685.2358
693.6134
709.7800
739.2017
757.7664
766.3363
788.4879
817.5728
842.8145
858.4596
859.6704
878.4996
884.6485
900.6741
902.8230
921.3220
973.1878
989.3854
1004.3655
1008.2110
1022.6389
1031.7685
1043.8800
1057.4257
1058.2331
1090.7829
1092.2512
1121.7013
1137.6947
1161.6556
1165.3402
1174.2210
1181.4353
1209.5664
1227.4737
1238.5784
1248.0526
1272.9387
1288.9942
1301.9881
1306.0390
1307.3693
1333.3125
1348.8232
1358.3483
1369.6975
1375.3613
1388.8026
1395.0059
1407.1840
1414.9034
1418.8113
1463.8656
1472.4736
1492.9069
1495.8575
1498.0296
1501.5515
1510.2779
1522.9859
1540.9604
1591.8107
1622.7378
3003.1932
3010.3247
3018.8116
3022.3736
3028.8319
3039.7769
3069.4594
3083.9824
3088.5658
3097.7935
3111.6712
3158.2035
3197.6965
3210.9562
3213.8814
3243.3831
3247.6336
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24230302
Eh
Energy
Value
Units
HF
-1817.242303
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24230302
Eh
Energy
Value
Units
HF
-1817.242303
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31491707
Eh
Energy
Value
Units
HF
-1817.3149171
Eh
Report data
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