GENERAL INFO
Title:
penconazole_CONF23_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202714
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.32435713
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32435713
Eh
Zero-point correction
0.263155
Eh
Thermal correction to Energy
0.280336
Eh
Thermal correction to Enthalpy
0.281281
Eh
Thermal correction to Gibbs Free Energy
0.214368
Eh
Sum of electronic and zero-point Energies
-1589.061202
Eh
Sum of electronic and thermal Energies
-1589.044021
Eh
Sum of electronic and thermal Enthalpies
-1589.043077
Eh
Sum of electronic and thermal Free Energies
-1589.109989
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9378
27.5471
30.6700
52.0300
64.9675
79.9131
111.1369
152.4504
168.0975
175.1442
182.4108
206.6896
239.2405
282.0936
328.0374
362.3021
375.7603
392.9449
411.7378
424.9125
482.6520
488.1805
524.1559
583.9113
660.5919
666.3108
691.4540
709.1975
739.1742
757.2219
778.2027
828.0376
831.9630
851.6025
869.7227
884.5331
886.8304
898.9224
965.1609
968.5674
975.8987
994.5401
1017.3862
1040.3803
1065.9024
1080.4650
1116.5281
1125.1541
1135.7445
1162.0977
1171.0061
1187.5658
1222.1343
1226.9067
1260.5394
1280.7827
1294.4076
1304.0249
1308.8280
1340.4967
1354.1094
1365.0340
1382.6080
1385.3237
1392.3832
1402.5475
1422.1497
1424.5595
1461.8608
1488.2493
1489.5248
1498.0376
1504.0537
1505.6702
1513.6076
1538.1511
1593.5763
1624.7227
3012.4431
3019.7259
3021.3221
3041.3964
3055.0657
3060.6661
3085.2179
3091.2565
3106.6712
3127.9766
3172.4926
3203.6872
3215.3281
3244.9485
3249.1394
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32435713
Eh
Energy
Value
Units
HF
-1589.3243571
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32435713
Eh
Energy
Value
Units
HF
-1589.3243571
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38044056
Eh
Energy
Value
Units
HF
-1589.3804406
Eh
Report data
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