GENERAL INFO
Title:
propiconazole_RR_CONF36_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202578
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:
-1817.24230303
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24230303
Eh
Zero-point correction
0.306941
Eh
Thermal correction to Energy
0.327232
Eh
Thermal correction to Enthalpy
0.328176
Eh
Thermal correction to Gibbs Free Energy
0.254876
Eh
Sum of electronic and zero-point Energies
-1816.935362
Eh
Sum of electronic and thermal Energies
-1816.915071
Eh
Sum of electronic and thermal Enthalpies
-1816.914127
Eh
Sum of electronic and thermal Free Energies
-1816.987427
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.2002
23.5301
32.6644
44.2319
59.7180
74.3646
93.0277
104.8217
132.7518
157.2925
162.4556
169.6103
173.0923
207.2273
233.9560
254.4822
287.0763
292.9123
335.1494
339.6634
352.5721
398.0477
404.2014
439.5922
463.9891
478.6695
509.1803
534.2424
567.2359
628.0357
666.0916
685.2314
693.6073
709.7789
739.2056
757.7687
766.3402
788.4843
817.5662
842.8127
858.4580
859.6840
878.5053
884.6338
900.6720
902.8213
921.3212
973.1933
989.3908
1004.3631
1008.2128
1022.6391
1031.7877
1043.8627
1057.4172
1058.2289
1090.7824
1092.2486
1121.6919
1137.6961
1161.6681
1165.3359
1174.2319
1181.4434
1209.5818
1227.4879
1238.5858
1248.0538
1272.9391
1288.9885
1301.9886
1306.0479
1307.3775
1333.3110
1348.8429
1358.3526
1369.6858
1375.3762
1388.8244
1395.0013
1407.1782
1414.9018
1418.8056
1463.8616
1472.4778
1492.9061
1495.8600
1498.0280
1501.5501
1510.2762
1522.9699
1540.9918
1591.8184
1622.7343
3003.2080
3010.3607
3018.8222
3022.3807
3028.8467
3039.8006
3069.4698
3083.9969
3088.5834
3097.7929
3111.7117
3158.1969
3197.7024
3210.9623
3213.9093
3243.3671
3247.6251
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24230303
Eh
Energy
Value
Units
HF
-1817.242303
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24230303
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:
-1817.31491702
Eh
Energy
Value
Units
HF
-1817.314917
Eh
Report data
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