GENERAL INFO
Title:
propiconazole_RR_CONF45_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202571
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:
-1817.24388355
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24388355
Eh
Zero-point correction
0.306945
Eh
Thermal correction to Energy
0.327197
Eh
Thermal correction to Enthalpy
0.328141
Eh
Thermal correction to Gibbs Free Energy
0.255573
Eh
Sum of electronic and zero-point Energies
-1816.936939
Eh
Sum of electronic and thermal Energies
-1816.916686
Eh
Sum of electronic and thermal Enthalpies
-1816.915742
Eh
Sum of electronic and thermal Free Energies
-1816.988310
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.7873
31.2831
42.3260
50.4818
63.9174
75.0817
92.4123
104.4442
138.8816
152.5043
161.3693
169.2757
178.1117
203.4465
249.3567
255.4918
260.8880
294.2937
323.1198
339.1858
371.0864
382.8578
403.3921
434.0524
464.3051
467.4121
507.0802
516.8460
575.7471
641.2070
676.2000
680.9157
692.7789
722.8529
739.8949
754.2097
777.0718
803.2881
812.0179
844.7898
857.9190
860.4822
879.9449
886.5831
897.1958
914.6167
925.5861
972.2779
977.9090
985.9321
990.0323
1015.9408
1021.1625
1038.3904
1059.5197
1061.4064
1077.7799
1091.6563
1121.8197
1130.9840
1156.0251
1158.1713
1168.9188
1184.4548
1206.9489
1225.8698
1234.2923
1248.5449
1263.1940
1290.2771
1297.8746
1304.8421
1307.5150
1328.0323
1346.0230
1355.8813
1374.0014
1386.9081
1387.8375
1392.9274
1407.1968
1411.2748
1418.6422
1453.2056
1473.7133
1491.4690
1496.4694
1497.3906
1501.6299
1510.3612
1527.5390
1539.0254
1590.6745
1622.6497
3006.2258
3018.8111
3025.0185
3030.5286
3042.4635
3059.8052
3073.7887
3083.7890
3088.3999
3096.8733
3112.2423
3155.5152
3199.1683
3213.6127
3215.0998
3245.6932
3261.5702
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24388355
Eh
Energy
Value
Units
HF
-1817.2438835
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24388355
Eh
Energy
Value
Units
HF
-1817.2438835
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31628821
Eh
Energy
Value
Units
HF
-1817.3162882
Eh
Report data
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