GENERAL INFO
Title:
tetraconazole_CONF91_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201548
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:
-2061.65336178
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65336178
Eh
Zero-point correction
0.236883
Eh
Thermal correction to Energy
0.257773
Eh
Thermal correction to Enthalpy
0.258717
Eh
Thermal correction to Gibbs Free Energy
0.181788
Eh
Sum of electronic and zero-point Energies
-2061.416479
Eh
Sum of electronic and thermal Energies
-2061.395589
Eh
Sum of electronic and thermal Enthalpies
-2061.394645
Eh
Sum of electronic and thermal Free Energies
-2061.471573
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.5188
20.6179
25.2199
27.9506
40.8353
59.6895
72.7394
84.8495
105.3706
129.6120
152.2274
168.1362
171.6460
191.1500
217.4106
219.0657
254.3953
326.9876
348.9119
354.1793
366.1004
387.7961
399.6535
418.6890
430.7211
459.5114
523.0852
533.0609
554.8481
580.1805
583.9211
608.9246
640.6443
661.0380
688.3889
694.6291
722.3993
731.2138
769.3120
813.9109
821.7213
848.9197
859.6478
882.1638
903.2989
914.0940
966.9205
973.3859
987.0917
1020.2634
1028.1545
1035.6286
1043.0074
1063.1499
1095.6394
1106.8363
1109.4299
1124.9356
1145.5390
1164.3564
1176.2759
1201.3807
1228.9250
1245.4348
1277.5080
1294.5938
1300.5575
1308.1603
1321.6873
1337.6357
1352.0214
1362.8594
1375.3593
1394.9741
1407.2903
1416.2174
1420.6467
1437.7472
1466.5543
1491.4873
1505.7931
1524.5676
1538.5866
1595.9798
1628.9090
3065.5741
3079.7531
3086.5986
3097.5552
3121.9417
3155.2063
3196.3546
3211.5546
3215.0576
3245.0221
3248.9615
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65336178
Eh
Energy
Value
Units
HF
-2061.6533618
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65336178
Eh
Energy
Value
Units
HF
-2061.6533618
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.73984759
Eh
Energy
Value
Units
HF
-2061.7398476
Eh
Report data
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