GENERAL INFO

Title: 000082600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 2 F 8
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: -1281.41341811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9159 -146.1948 -146.1769 0.0009 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1281.41342051 Eh
Zero-point correction 0.091299 Eh
Thermal correction to Energy 0.110460 Eh
Thermal correction to Enthalpy 0.111404 Eh
Thermal correction to Gibbs Free Energy 0.041759 Eh
Sum of electronic and zero-point Energies -1281.322121 Eh
Sum of electronic and thermal Energies -1281.302960 Eh
Sum of electronic and thermal Enthalpies -1281.302016 Eh
Sum of electronic and thermal Free Energies -1281.371662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9158 -146.1948 -146.1769 0.0005 0.0000 0.0000

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