GENERAL INFO

Title: 000067622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -868.960410160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4236 0.0000 -0.2268 0.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4066 -57.2664 -66.9689 0.0536 0.1938 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -868.960412125 Eh
Zero-point correction 0.137384 Eh
Thermal correction to Energy 0.146721 Eh
Thermal correction to Enthalpy 0.147666 Eh
Thermal correction to Gibbs Free Energy 0.101122 Eh
Sum of electronic and zero-point Energies -868.823028 Eh
Sum of electronic and thermal Energies -868.813691 Eh
Sum of electronic and thermal Enthalpies -868.812747 Eh
Sum of electronic and thermal Free Energies -868.859290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4267 0.0006 0.2212 0.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9366 -57.2662 -66.9430 -0.0007 -0.2216 -0.0014

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