GENERAL INFO

Title: 000073794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Br 1 F 4
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: -641.300402103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.8173 -0.0002 0.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0076 -64.4155 -68.2304 -0.0015 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -641.300402100 Eh
Zero-point correction 0.055411 Eh
Thermal correction to Energy 0.065006 Eh
Thermal correction to Enthalpy 0.065950 Eh
Thermal correction to Gibbs Free Energy 0.019195 Eh
Sum of electronic and zero-point Energies -641.244991 Eh
Sum of electronic and thermal Energies -641.235396 Eh
Sum of electronic and thermal Enthalpies -641.234452 Eh
Sum of electronic and thermal Free Energies -641.281207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8173 0.0001 0.0002 0.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1695 -81.0076 -68.2304 0.0004 -0.0005 -0.0002

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