GENERAL INFO

Title: 000137000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 F 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: -889.608301516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1665 0.0000 0.0000 0.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0889 -59.9619 -58.4725 0.0003 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -889.608301520 Eh
Zero-point correction 0.072461 Eh
Thermal correction to Energy 0.079864 Eh
Thermal correction to Enthalpy 0.080808 Eh
Thermal correction to Gibbs Free Energy 0.039818 Eh
Sum of electronic and zero-point Energies -889.535841 Eh
Sum of electronic and thermal Energies -889.528437 Eh
Sum of electronic and thermal Enthalpies -889.527493 Eh
Sum of electronic and thermal Free Energies -889.568484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1665 0.0000 0.0000 0.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2064 -59.9619 -58.4725 0.0001 -0.0001 0.0000

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