GENERAL INFO
Title:
propiconazole_RR_CONF6_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202561
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:
-1817.24400844
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24400844
Eh
Zero-point correction
0.307007
Eh
Thermal correction to Energy
0.327286
Eh
Thermal correction to Enthalpy
0.328230
Eh
Thermal correction to Gibbs Free Energy
0.255181
Eh
Sum of electronic and zero-point Energies
-1816.937001
Eh
Sum of electronic and thermal Energies
-1816.916722
Eh
Sum of electronic and thermal Enthalpies
-1816.915778
Eh
Sum of electronic and thermal Free Energies
-1816.988828
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.7862
27.7812
38.2290
42.8889
56.5052
73.4225
92.0739
104.3810
133.8060
154.8837
163.1914
167.8838
173.3422
206.5164
235.2899
253.4457
280.8801
293.5758
332.8475
342.6188
352.9347
403.3859
406.3760
441.9925
463.7337
477.8518
511.5126
534.4611
568.4492
631.9970
666.8063
686.1059
692.2711
710.7098
740.3218
756.5332
765.4848
782.1740
817.6527
840.7253
857.3621
860.6054
882.4090
887.2395
899.0827
902.6990
921.9191
972.7928
986.8190
1003.1316
1011.6086
1018.6649
1034.0961
1041.6088
1055.6859
1061.3682
1090.6630
1092.9957
1122.3935
1137.1576
1158.4179
1164.4756
1176.3240
1183.5341
1205.8929
1225.2578
1241.5943
1250.0666
1272.9598
1289.5882
1302.2088
1306.4370
1308.2021
1333.2209
1340.8691
1355.7217
1368.2990
1379.4743
1389.9163
1394.6143
1407.3650
1414.6339
1419.0035
1452.9621
1480.3576
1493.0513
1496.7946
1498.2107
1501.4117
1510.3949
1522.7292
1540.2972
1593.0875
1623.3046
3002.5908
3016.5122
3019.4886
3024.1965
3028.7264
3041.7647
3071.5471
3084.6224
3088.8414
3090.8898
3111.0907
3165.7057
3196.8669
3210.6491
3214.4474
3247.2651
3258.5185
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24400844
Eh
Energy
Value
Units
HF
-1817.2440084
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24400844
Eh
Energy
Value
Units
HF
-1817.2440084
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31636023
Eh
Energy
Value
Units
HF
-1817.3163602
Eh
Report data
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