GENERAL INFO
Title:
penconazole_CONF4_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202708
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:
-1589.32745376
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32745376
Eh
Zero-point correction
0.263544
Eh
Thermal correction to Energy
0.280495
Eh
Thermal correction to Enthalpy
0.281439
Eh
Thermal correction to Gibbs Free Energy
0.215855
Eh
Sum of electronic and zero-point Energies
-1589.063910
Eh
Sum of electronic and thermal Energies
-1589.046959
Eh
Sum of electronic and thermal Enthalpies
-1589.046014
Eh
Sum of electronic and thermal Free Energies
-1589.111599
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.7200
28.6679
37.9567
51.7145
81.7985
91.3924
121.1807
166.4252
167.4049
172.2022
183.6162
222.1534
256.5176
276.8235
334.0550
358.4813
390.5800
398.6590
409.7147
430.4543
466.3081
532.1786
561.1711
604.4490
636.2479
660.8656
686.7752
694.2246
728.7061
764.6791
780.9139
828.1495
837.6515
856.8042
877.1144
882.6712
899.6297
906.2139
932.7116
973.3689
978.4866
986.6246
1019.8695
1053.0620
1060.3635
1075.9872
1114.5963
1118.2277
1130.5170
1163.7630
1172.7757
1194.4762
1227.5386
1233.4346
1253.7664
1280.5130
1294.7069
1305.7846
1308.5157
1327.0851
1352.8864
1366.5121
1380.1601
1386.3610
1401.4324
1409.2841
1417.5939
1421.7021
1464.0183
1487.6480
1495.7680
1497.9762
1503.1490
1509.2597
1513.3160
1537.9265
1592.7796
1626.3982
3016.1652
3016.9319
3022.9340
3050.7784
3059.5409
3070.9636
3081.4305
3087.1949
3090.5743
3110.7605
3186.6736
3207.5686
3214.0993
3243.9059
3248.1989
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32745376
Eh
Energy
Value
Units
HF
-1589.3274538
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32745376
Eh
Energy
Value
Units
HF
-1589.3274538
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38305230
Eh
Energy
Value
Units
HF
-1589.3830523
Eh
Report data
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