GENERAL INFO

Title: 000137561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70915
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: -889.603902932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1691 1.1510 0.0001 1.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7885 -50.5116 -58.4435 -2.5982 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -889.603886066 Eh
Zero-point correction 0.072455 Eh
Thermal correction to Energy 0.079893 Eh
Thermal correction to Enthalpy 0.080837 Eh
Thermal correction to Gibbs Free Energy 0.039823 Eh
Sum of electronic and zero-point Energies -889.531431 Eh
Sum of electronic and thermal Energies -889.523993 Eh
Sum of electronic and thermal Enthalpies -889.523049 Eh
Sum of electronic and thermal Free Energies -889.564063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4097 0.8395 -0.0001 1.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8504 -52.2980 -58.4430 6.3328 -0.0002 -0.0004

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