GENERAL INFO

Title: 000030192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Br 1 F 6
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: -764.713711761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4377 0.2251 -0.0071 0.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9451 -65.0187 -71.4714 -1.1190 0.0338 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -764.713654894 Eh
Zero-point correction 0.047973 Eh
Thermal correction to Energy 0.058139 Eh
Thermal correction to Enthalpy 0.059083 Eh
Thermal correction to Gibbs Free Energy 0.009952 Eh
Sum of electronic and zero-point Energies -764.665682 Eh
Sum of electronic and thermal Energies -764.655516 Eh
Sum of electronic and thermal Enthalpies -764.654572 Eh
Sum of electronic and thermal Free Energies -764.703703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4553 0.1859 -0.0083 0.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7338 -65.5144 -71.4714 -2.1475 0.0138 0.0122

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