GENERAL INFO
Title:
tetraconazole_CONF78_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201218
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67498072
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67498072
Eh
Zero-point correction
0.236200
Eh
Thermal correction to Energy
0.257168
Eh
Thermal correction to Enthalpy
0.258112
Eh
Thermal correction to Gibbs Free Energy
0.181178
Eh
Sum of electronic and zero-point Energies
-2061.438781
Eh
Sum of electronic and thermal Energies
-2061.417813
Eh
Sum of electronic and thermal Enthalpies
-2061.416869
Eh
Sum of electronic and thermal Free Energies
-2061.493803
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8002
15.4125
27.6668
28.1349
48.9810
54.5943
70.3305
92.0716
99.6251
123.9654
151.7600
166.1198
173.6839
193.7656
219.0645
244.1163
249.1946
301.9897
330.0595
358.6615
372.6037
384.7222
400.8448
410.1411
433.8378
462.7995
505.9599
547.2272
551.3397
564.1512
580.9938
615.7631
633.6175
659.5004
684.4486
690.6481
715.9515
731.7553
771.1827
803.6037
815.9518
839.8571
879.2351
889.4883
907.9750
911.6462
915.6761
956.7687
971.4676
988.6944
999.5790
1018.8162
1035.8171
1050.3327
1056.3442
1090.6334
1104.0464
1117.3983
1127.5664
1144.0620
1172.6742
1194.3877
1232.6047
1241.6685
1265.3206
1268.4048
1288.0154
1297.3440
1305.6011
1326.2848
1337.7160
1367.1239
1376.3795
1395.5361
1404.4965
1412.0050
1422.0837
1433.8664
1476.8357
1487.8701
1501.9322
1507.7473
1536.7479
1595.0642
1623.7124
3090.9774
3098.9731
3100.2851
3145.4790
3146.7799
3167.4061
3193.1583
3212.2910
3215.3953
3260.7399
3270.2714
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67498072
Eh
Energy
Value
Units
HF
-2061.6749807
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67498072
Eh
Energy
Value
Units
HF
-2061.6749807
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75916707
Eh
Energy
Value
Units
HF
-2061.7591671
Eh
Report data
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