GENERAL INFO
Title:
propiconazole_RR_CONF13_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202625
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:
-1817.24276901
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24276901
Eh
Zero-point correction
0.307178
Eh
Thermal correction to Energy
0.327394
Eh
Thermal correction to Enthalpy
0.328339
Eh
Thermal correction to Gibbs Free Energy
0.255373
Eh
Sum of electronic and zero-point Energies
-1816.935591
Eh
Sum of electronic and thermal Energies
-1816.915375
Eh
Sum of electronic and thermal Enthalpies
-1816.914430
Eh
Sum of electronic and thermal Free Energies
-1816.987396
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9295
27.7831
38.4896
42.3181
52.2482
63.8872
81.4606
116.0975
145.3437
162.1015
166.3395
168.1989
172.9849
206.3559
223.0310
262.6427
288.7844
303.8081
341.8590
346.7609
383.4368
402.8274
405.5083
436.4920
462.1553
482.5075
508.2987
537.4668
568.5896
631.7690
666.8813
685.0645
689.2289
692.8013
739.2998
753.2478
774.7851
790.2171
818.1159
840.3381
859.7321
860.9319
869.8759
883.7554
887.2030
899.1363
920.4382
972.8126
986.1438
1001.2099
1009.4086
1019.0676
1031.8438
1039.3966
1048.0014
1062.4368
1089.8813
1093.1476
1122.3505
1142.0575
1158.5090
1162.4287
1166.7940
1180.8289
1205.6960
1225.2968
1238.2662
1249.0199
1269.9283
1289.3294
1301.1971
1306.3932
1308.2592
1340.4387
1348.0002
1357.4133
1376.2431
1382.8394
1384.0413
1390.2559
1407.7809
1418.3456
1421.8057
1452.9947
1480.1447
1493.7764
1496.3176
1496.8734
1506.4789
1510.0464
1523.0326
1540.3025
1593.1455
1623.3155
3009.8128
3018.5294
3021.2539
3028.1175
3048.1147
3056.8328
3076.5550
3085.0818
3088.8994
3090.8342
3110.7824
3165.7508
3196.9038
3210.6850
3214.4466
3247.2858
3258.6821
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24276901
Eh
Energy
Value
Units
HF
-1817.242769
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24276901
Eh
Energy
Value
Units
HF
-1817.242769
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31508614
Eh
Energy
Value
Units
HF
-1817.3150861
Eh
Report data
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