GENERAL INFO
Title:
azaconazole_CONF9_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205531
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C12H11Cl2N3O2
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:
-1699.25299301
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299301
Eh
Zero-point correction
0.222052
Eh
Thermal correction to Energy
0.238347
Eh
Thermal correction to Enthalpy
0.239292
Eh
Thermal correction to Gibbs Free Energy
0.175106
Eh
Sum of electronic and zero-point Energies
-1699.030941
Eh
Sum of electronic and thermal Energies
-1699.014646
Eh
Sum of electronic and thermal Enthalpies
-1699.013701
Eh
Sum of electronic and thermal Free Energies
-1699.077887
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.9073
28.6103
38.6184
61.9029
75.5528
86.4293
132.3858
166.3158
167.7990
173.9878
204.9811
266.7470
286.2694
317.4611
336.6597
363.7838
398.3214
404.3258
463.2174
506.7320
525.1369
566.9093
627.2653
666.1727
685.1675
693.4156
717.7592
738.8617
754.0521
785.5182
816.8924
841.6360
861.5470
863.8211
876.4960
884.7699
900.7605
951.1190
973.1673
988.1958
1007.3404
1023.4925
1038.1894
1049.1767
1054.6369
1090.9193
1121.5142
1153.8932
1161.7924
1165.5237
1178.9777
1203.1093
1227.6160
1230.6870
1242.2882
1251.6526
1287.3557
1306.2320
1307.6554
1350.2397
1369.8015
1372.3956
1378.2646
1391.4406
1408.6906
1464.5629
1473.4737
1494.4336
1515.0413
1530.1777
1541.3681
1591.4224
1622.2530
3022.3540
3037.4773
3085.8676
3099.8449
3117.7366
3160.0931
3199.2624
3212.7046
3214.4141
3243.7824
3247.9386
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299301
Eh
Energy
Value
Units
HF
-1699.252993
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299301
Eh
Energy
Value
Units
HF
-1699.252993
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.31905445
Eh
Energy
Value
Units
HF
-1699.3190545
Eh
Report data
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