GENERAL INFO
Title:
tetraconazole_CONF474_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201586
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:
-2061.65337590
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65337590
Eh
Zero-point correction
0.236877
Eh
Thermal correction to Energy
0.257779
Eh
Thermal correction to Enthalpy
0.258723
Eh
Thermal correction to Gibbs Free Energy
0.181665
Eh
Sum of electronic and zero-point Energies
-2061.416499
Eh
Sum of electronic and thermal Energies
-2061.395597
Eh
Sum of electronic and thermal Enthalpies
-2061.394653
Eh
Sum of electronic and thermal Free Energies
-2061.471711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.4637
20.4476
25.1626
26.4345
40.1937
54.7056
71.0103
83.4212
103.2177
123.9592
154.8355
168.0222
173.6086
195.2719
219.6116
246.4021
251.0175
305.6463
326.6234
358.6945
370.4716
392.5225
399.1903
409.9549
435.2458
463.2141
510.4389
551.1029
558.7198
565.9987
584.8130
619.4820
641.1892
661.3184
688.4558
695.4352
722.0012
737.6264
779.1483
819.2506
822.4065
842.5097
858.7365
883.2552
903.2333
912.4152
966.4525
973.4254
980.0588
1000.1759
1021.5909
1036.3235
1058.1881
1065.8409
1099.9694
1107.6391
1120.0240
1125.1950
1164.4657
1175.5398
1185.5399
1201.6451
1228.8771
1245.5276
1278.0650
1278.8121
1295.1039
1306.5562
1309.4596
1327.3253
1351.4516
1361.2616
1373.8316
1392.7050
1407.2024
1414.6833
1423.9772
1436.8848
1466.6095
1490.8342
1505.5310
1522.7491
1538.3676
1596.0806
1628.8261
3064.9907
3079.5686
3089.3141
3101.9884
3120.7131
3155.4426
3194.0878
3210.2663
3215.1264
3244.8938
3248.8546
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65337590
Eh
Energy
Value
Units
HF
-2061.6533759
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65337590
Eh
Energy
Value
Units
HF
-2061.6533759
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.73990754
Eh
Energy
Value
Units
HF
-2061.7399075
Eh
Report data
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