GENERAL INFO

Title: 000257250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClF7NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1519.43466608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1192 -0.0997 -0.0058 4.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9650 -99.0845 -105.5412 -2.2921 -6.2609 -3.3868

JOB |

Energies

Energy Value Units
SCF Done: -1519.43465081 Eh
Zero-point correction 0.117781 Eh
Thermal correction to Energy 0.134374 Eh
Thermal correction to Enthalpy 0.135318 Eh
Thermal correction to Gibbs Free Energy 0.070138 Eh
Sum of electronic and zero-point Energies -1519.316870 Eh
Sum of electronic and thermal Energies -1519.300277 Eh
Sum of electronic and thermal Enthalpies -1519.299332 Eh
Sum of electronic and thermal Free Energies -1519.364513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9560 -1.1460 -0.1195 4.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3655 -99.3301 -101.3105 8.2390 -5.2398 3.2926

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