GENERAL INFO

Title: 000067674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 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: -443.004147376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7321 1.6133 0.0002 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6073 -54.1121 -61.3428 -1.3929 -0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -443.004113669 Eh
Zero-point correction 0.072058 Eh
Thermal correction to Energy 0.079696 Eh
Thermal correction to Enthalpy 0.080640 Eh
Thermal correction to Gibbs Free Energy 0.038389 Eh
Sum of electronic and zero-point Energies -442.932056 Eh
Sum of electronic and thermal Energies -442.924418 Eh
Sum of electronic and thermal Enthalpies -442.923473 Eh
Sum of electronic and thermal Free Energies -442.965724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4715 -1.7078 -0.0002 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0390 -55.0536 -61.3430 1.5750 0.0005 0.0006

Report data Creative Commons License
This HTML file Creative Commons License