GENERAL INFO
Title:
tetraconazole_CONF48_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201585
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.65354181
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65354181
Eh
Zero-point correction
0.236684
Eh
Thermal correction to Energy
0.257735
Eh
Thermal correction to Enthalpy
0.258679
Eh
Thermal correction to Gibbs Free Energy
0.180392
Eh
Sum of electronic and zero-point Energies
-2061.416858
Eh
Sum of electronic and thermal Energies
-2061.395807
Eh
Sum of electronic and thermal Enthalpies
-2061.394863
Eh
Sum of electronic and thermal Free Energies
-2061.473149
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.0567
14.6234
22.7145
28.1604
37.6458
49.7106
66.6807
81.9961
97.0312
128.2563
145.1349
161.3527
169.8366
192.5298
212.4829
216.3771
251.0571
283.4156
339.1922
353.0633
378.4573
396.1823
408.1600
416.0677
419.4010
450.9047
500.7446
529.3960
572.0064
573.2182
583.9536
610.7405
660.3027
668.4105
691.9867
698.4907
718.9718
741.6148
783.5114
820.4536
839.6590
852.5702
869.4235
884.9700
901.9014
928.3262
961.2515
975.0880
980.6357
1009.2928
1033.1619
1050.8485
1054.8987
1076.4946
1100.2241
1105.9377
1118.7065
1124.9408
1153.3407
1163.0499
1170.1498
1197.0986
1220.4289
1230.2509
1275.1185
1293.4735
1301.9764
1307.4960
1319.4648
1332.5309
1347.7808
1360.3373
1378.1284
1392.7824
1401.7258
1416.6752
1420.1094
1433.9897
1469.5325
1494.1180
1506.3836
1515.0427
1538.9944
1593.5893
1626.7548
3053.2971
3069.4877
3088.4988
3103.9445
3114.8581
3129.2263
3197.3947
3211.4988
3215.9709
3246.1287
3250.1447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65354181
Eh
Energy
Value
Units
HF
-2061.6535418
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65354181
Eh
Energy
Value
Units
HF
-2061.6535418
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74011755
Eh
Energy
Value
Units
HF
-2061.7401175
Eh
Report data
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