GENERAL INFO
Title:
propiconazole_RR_CONF33_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202579
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:
-1817.24346920
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24346920
Eh
Zero-point correction
0.306761
Eh
Thermal correction to Energy
0.327062
Eh
Thermal correction to Enthalpy
0.328006
Eh
Thermal correction to Gibbs Free Energy
0.254666
Eh
Sum of electronic and zero-point Energies
-1816.936708
Eh
Sum of electronic and thermal Energies
-1816.916407
Eh
Sum of electronic and thermal Enthalpies
-1816.915463
Eh
Sum of electronic and thermal Free Energies
-1816.988803
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.3556
23.4960
38.0516
41.2796
58.5901
73.5202
91.1888
101.2233
119.1044
158.5559
171.7458
173.6915
195.5720
201.5577
231.1003
263.2250
280.2678
296.4296
330.1301
348.3906
360.5463
396.9936
403.9631
404.3847
458.9967
496.9647
511.8341
521.2811
562.9557
626.1861
666.5386
683.8817
693.1718
736.7516
745.7398
746.7057
778.6189
786.6197
812.3005
840.1323
856.8619
859.7164
873.1441
882.5764
899.4933
906.8347
925.8744
972.2905
977.0736
989.2996
1000.6920
1010.9293
1026.3645
1042.9410
1048.4601
1056.2631
1091.0875
1095.3899
1122.2066
1137.1653
1154.5834
1161.6123
1165.8598
1176.9399
1196.4465
1229.0226
1236.9590
1251.3341
1272.0058
1287.2311
1289.8905
1305.9774
1308.2640
1334.3011
1339.8732
1350.4260
1367.9659
1376.6471
1385.2703
1389.5279
1408.9104
1415.2247
1418.4505
1461.7648
1471.8936
1488.9517
1496.9654
1498.2583
1502.0397
1512.7950
1518.5067
1540.7187
1591.5746
1623.5340
3010.9105
3012.1397
3015.6910
3019.1193
3050.8213
3064.4500
3076.0883
3085.9446
3090.1087
3095.4031
3100.1416
3155.3091
3200.8989
3213.9572
3217.7839
3243.5771
3247.7933
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24346920
Eh
Energy
Value
Units
HF
-1817.2434692
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24346920
Eh
Energy
Value
Units
HF
-1817.2434692
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31602440
Eh
Energy
Value
Units
HF
-1817.3160244
Eh
Report data
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