GENERAL INFO

Title: 000096747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 F 1
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: -829.706658221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1726 2.0897 0.0002 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9182 -54.0735 -61.0652 1.4460 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -829.706671021 Eh
Zero-point correction 0.108067 Eh
Thermal correction to Energy 0.116295 Eh
Thermal correction to Enthalpy 0.117239 Eh
Thermal correction to Gibbs Free Energy 0.074722 Eh
Sum of electronic and zero-point Energies -829.598604 Eh
Sum of electronic and thermal Energies -829.590376 Eh
Sum of electronic and thermal Enthalpies -829.589432 Eh
Sum of electronic and thermal Free Energies -829.631949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7174 2.2861 0.0002 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5961 -53.0022 -61.0646 -0.8105 0.0001 0.0002

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