GENERAL INFO
Title:
etaconazole_RS_CONF129_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204438
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H15Cl2N3O2
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:
-1777.91616746
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.91616746
Eh
Zero-point correction
0.278537
Eh
Thermal correction to Energy
0.297513
Eh
Thermal correction to Enthalpy
0.298457
Eh
Thermal correction to Gibbs Free Energy
0.228983
Eh
Sum of electronic and zero-point Energies
-1777.637630
Eh
Sum of electronic and thermal Energies
-1777.618654
Eh
Sum of electronic and thermal Enthalpies
-1777.617710
Eh
Sum of electronic and thermal Free Energies
-1777.687185
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1427
31.0041
54.2366
59.8416
64.9457
85.2650
99.4039
102.0859
145.3765
169.3204
172.9077
194.2826
205.8041
243.9560
267.6277
287.2737
292.5652
314.4645
349.5725
385.1406
399.7898
404.8990
462.9272
502.1604
523.0876
566.7079
590.8260
601.7132
644.3559
675.7675
681.4596
693.6964
723.2776
753.1091
776.2262
805.0412
825.0149
848.0864
861.3911
872.8191
883.9422
887.4101
898.3036
952.0177
973.0346
975.2325
986.3886
993.1334
1022.0778
1024.9521
1050.5364
1062.3085
1078.0168
1113.9928
1121.0707
1129.6048
1162.0527
1162.7213
1167.6619
1182.7335
1210.7056
1230.9720
1233.5025
1240.4187
1286.2983
1305.1506
1306.0007
1307.4161
1344.9885
1360.1845
1369.6943
1380.7129
1384.8854
1400.4228
1406.8409
1416.0717
1430.7486
1468.3027
1472.7279
1481.8775
1493.1659
1501.7482
1508.5627
1520.8459
1541.1314
1590.0280
1621.3131
2985.6234
3023.6180
3041.3089
3052.8728
3056.5215
3094.3216
3096.6837
3106.0677
3130.8539
3151.0475
3198.9672
3213.3099
3214.7041
3244.0629
3250.3446
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.91616746
Eh
Energy
Value
Units
HF
-1777.9161675
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.91616746
Eh
Energy
Value
Units
HF
-1777.9161675
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.98620193
Eh
Energy
Value
Units
HF
-1777.9862019
Eh
Report data
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