GENERAL INFO

Title: 000026164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 10
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: -590.354131131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2301 -213.7755 -213.7847 0.0000 0.0010 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -590.354131135 Eh
Zero-point correction 0.074740 Eh
Thermal correction to Energy 0.099905 Eh
Thermal correction to Enthalpy 0.100849 Eh
Thermal correction to Gibbs Free Energy 0.010420 Eh
Sum of electronic and zero-point Energies -590.279391 Eh
Sum of electronic and thermal Energies -590.254226 Eh
Sum of electronic and thermal Enthalpies -590.253282 Eh
Sum of electronic and thermal Free Energies -590.343711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2301 -213.7755 -213.7847 0.0000 -0.0018 -0.0003

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