GENERAL INFO
Title:
penconazole_CONF17_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202718
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:
-1589.32511586
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32511586
Eh
Zero-point correction
0.263453
Eh
Thermal correction to Energy
0.280400
Eh
Thermal correction to Enthalpy
0.281344
Eh
Thermal correction to Gibbs Free Energy
0.215905
Eh
Sum of electronic and zero-point Energies
-1589.061663
Eh
Sum of electronic and thermal Energies
-1589.044716
Eh
Sum of electronic and thermal Enthalpies
-1589.043772
Eh
Sum of electronic and thermal Free Energies
-1589.109211
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.0932
32.3442
39.9907
44.1526
72.9417
97.8859
120.2723
147.2882
171.6583
178.2682
196.8328
227.3421
259.4068
303.0502
311.6933
348.5348
383.8745
400.3214
415.9419
425.6998
468.3650
517.6916
563.3500
599.9758
649.4894
660.2394
685.8127
694.7169
729.5900
773.2460
792.1221
825.1235
842.3408
855.1181
857.1658
883.6057
900.4271
916.2142
919.2861
973.2583
978.7875
987.1263
1018.3596
1049.7664
1061.1682
1092.5015
1101.2315
1119.2110
1129.3293
1163.5962
1171.9435
1197.5554
1226.5966
1234.2134
1247.0910
1275.0021
1295.1464
1305.8607
1320.4962
1321.8409
1351.0414
1368.0351
1381.4599
1383.7560
1397.8184
1406.0202
1416.7804
1423.9560
1464.8432
1486.4900
1491.9583
1494.3490
1501.9441
1504.5135
1509.6273
1537.8094
1592.2148
1625.9619
3003.9209
3024.2219
3031.5284
3042.3152
3052.1152
3062.5054
3082.0668
3086.8511
3102.1337
3109.1946
3187.9796
3207.6894
3214.1972
3243.9624
3248.4825
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32511586
Eh
Energy
Value
Units
HF
-1589.3251159
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32511586
Eh
Energy
Value
Units
HF
-1589.3251159
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38076907
Eh
Energy
Value
Units
HF
-1589.3807691
Eh
Report data
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