GENERAL INFO
Title:
imazalil_CONF91_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215270
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H14Cl2N2O
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:
-1647.27909011
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.27909011
Eh
Zero-point correction
0.254922
Eh
Thermal correction to Energy
0.272756
Eh
Thermal correction to Enthalpy
0.273700
Eh
Thermal correction to Gibbs Free Energy
0.205952
Eh
Sum of electronic and zero-point Energies
-1647.024168
Eh
Sum of electronic and thermal Energies
-1647.006334
Eh
Sum of electronic and thermal Enthalpies
-1647.005390
Eh
Sum of electronic and thermal Free Energies
-1647.073139
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.8694
30.2598
34.7975
48.5516
61.4878
73.1505
101.4859
125.2976
170.0987
172.4029
179.0708
188.1313
204.7689
270.6040
279.0052
322.1447
352.9206
387.1560
399.8724
447.1856
466.0892
491.3535
545.7671
571.6043
596.8658
630.4930
639.6996
661.8842
671.7734
701.2159
726.2790
739.4347
798.7005
811.7010
830.8763
864.1918
869.4417
878.5021
915.1368
919.1147
945.4285
958.8191
980.4953
989.7431
1016.7284
1018.8322
1037.6361
1048.3105
1063.2048
1094.3687
1101.6878
1120.4314
1136.0578
1152.4117
1171.5689
1202.8661
1237.5227
1263.4929
1274.1380
1289.3537
1293.3446
1307.5513
1320.8507
1324.8934
1373.8336
1388.5892
1396.2279
1407.9075
1414.1353
1437.8729
1449.7952
1485.1248
1503.2330
1504.0432
1523.1452
1536.4926
1596.2621
1629.4443
1705.9856
2949.1937
2967.2135
3015.0783
3057.6855
3112.2316
3134.8424
3148.4495
3202.1373
3215.0084
3217.9505
3230.8254
3232.9727
3235.0006
3272.9682
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.27909011
Eh
Energy
Value
Units
HF
-1647.2790901
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.27909011
Eh
Energy
Value
Units
HF
-1647.2790901
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.34108264
Eh
Energy
Value
Units
HF
-1647.3410826
Eh
Report data
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