GENERAL INFO
Title:
propiconazole_RS_CONF2_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202283
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:
-1817.24484738
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24484738
Eh
Zero-point correction
0.306637
Eh
Thermal correction to Energy
0.327105
Eh
Thermal correction to Enthalpy
0.328050
Eh
Thermal correction to Gibbs Free Energy
0.254074
Eh
Sum of electronic and zero-point Energies
-1816.938211
Eh
Sum of electronic and thermal Energies
-1816.917742
Eh
Sum of electronic and thermal Enthalpies
-1816.916798
Eh
Sum of electronic and thermal Free Energies
-1816.990773
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.3573
26.5399
35.1921
45.5395
47.2008
57.5380
80.4937
95.4777
100.7081
158.9948
165.6119
169.9583
176.2703
202.0012
248.0045
254.6397
272.2943
290.2994
313.3804
337.8469
365.1609
398.1839
404.6836
406.6075
460.2935
474.0461
513.9092
552.0293
566.6861
632.6173
667.2698
681.9310
685.7640
692.5689
740.6585
750.1327
757.7015
787.4213
819.0467
840.1644
859.9896
866.9632
882.2990
886.6486
899.1802
902.0868
919.2176
972.9022
986.7890
1009.4096
1012.8738
1024.4063
1036.9079
1039.6513
1059.3323
1066.5377
1098.2506
1105.2736
1122.1382
1145.5496
1158.6327
1163.1743
1170.1624
1185.4381
1206.4626
1222.0811
1225.5496
1248.9210
1278.5280
1287.0496
1300.7905
1306.7084
1308.8018
1339.3947
1341.1430
1355.9311
1373.8901
1379.0812
1390.4047
1398.5298
1409.1507
1418.0021
1431.6677
1453.1542
1477.8375
1481.7396
1495.2064
1496.8918
1502.0185
1509.2579
1520.8389
1540.3685
1592.7827
1622.9279
2991.8489
3007.7817
3015.5841
3017.2007
3031.5581
3044.4733
3061.0806
3079.3118
3083.9060
3088.0227
3090.0963
3164.9609
3199.1226
3213.0580
3214.8559
3247.1481
3260.7478
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24484738
Eh
Energy
Value
Units
HF
-1817.2448474
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24484738
Eh
Energy
Value
Units
HF
-1817.2448474
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31712872
Eh
Energy
Value
Units
HF
-1817.3171287
Eh
Report data
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