GENERAL INFO

Title: 000067843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 F 2 O 2
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: -964.978752600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0312 0.5535 0.4192 4.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3136 -64.5218 -56.9635 1.3935 0.6923 0.5824

JOB |

Energies

Energy Value Units
SCF Done: -964.978771105 Eh
Zero-point correction 0.089501 Eh
Thermal correction to Energy 0.099569 Eh
Thermal correction to Enthalpy 0.100513 Eh
Thermal correction to Gibbs Free Energy 0.052200 Eh
Sum of electronic and zero-point Energies -964.889270 Eh
Sum of electronic and thermal Energies -964.879203 Eh
Sum of electronic and thermal Enthalpies -964.878258 Eh
Sum of electronic and thermal Free Energies -964.926571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9426 -1.0567 -0.2680 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6444 -62.7612 -59.3163 -1.1534 -0.1009 3.3810

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