GENERAL INFO
Title:
propiconazole_RR_CONF55_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202562
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:
-1817.24360197
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24360197
Eh
Zero-point correction
0.306981
Eh
Thermal correction to Energy
0.327147
Eh
Thermal correction to Enthalpy
0.328092
Eh
Thermal correction to Gibbs Free Energy
0.255937
Eh
Sum of electronic and zero-point Energies
-1816.936621
Eh
Sum of electronic and thermal Energies
-1816.916455
Eh
Sum of electronic and thermal Enthalpies
-1816.915510
Eh
Sum of electronic and thermal Free Energies
-1816.987664
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.8859
29.2787
41.2989
56.8584
70.3265
78.6779
97.4534
111.5362
124.4505
153.2807
162.3707
171.4848
201.6053
211.9492
243.9883
253.5642
266.6801
275.4302
326.5685
362.7973
373.6554
386.2264
404.5214
411.1329
464.3330
490.2065
506.8033
517.2940
576.7599
636.2875
674.8725
682.2274
693.1638
720.8888
741.0370
755.4224
776.9431
804.1835
811.5871
842.9144
847.9093
858.4444
888.4861
890.7118
897.8667
906.0699
925.8183
971.8918
974.6534
981.7223
989.2287
1010.2776
1019.7725
1044.1149
1056.0692
1058.6377
1081.6909
1096.3558
1122.3911
1136.9313
1155.8828
1157.7927
1169.2332
1179.5151
1206.7941
1226.3270
1235.4938
1251.4857
1269.9641
1286.8754
1290.3069
1304.5488
1307.2978
1328.4651
1341.4979
1348.0295
1374.2589
1385.8815
1386.4199
1393.4305
1408.1927
1414.7936
1419.6011
1451.5220
1475.4634
1482.9479
1496.1490
1497.0032
1501.5897
1509.8485
1530.0212
1538.6392
1591.2622
1623.1206
3009.9252
3013.3947
3017.3899
3041.2478
3044.4528
3056.9438
3069.6531
3080.1770
3083.2221
3086.7704
3110.1180
3161.2661
3200.1904
3213.9097
3219.9691
3246.4679
3260.3913
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24360197
Eh
Energy
Value
Units
HF
-1817.243602
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24360197
Eh
Energy
Value
Units
HF
-1817.243602
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31610209
Eh
Energy
Value
Units
HF
-1817.3161021
Eh
Report data
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