GENERAL INFO

Title: 000139113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 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: -221.818267946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 1.6757 0.0008 1.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6451 -61.7391 -59.0801 -0.0061 -1.7516 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -221.818175779 Eh
Zero-point correction 0.119139 Eh
Thermal correction to Energy 0.126912 Eh
Thermal correction to Enthalpy 0.127856 Eh
Thermal correction to Gibbs Free Energy 0.083614 Eh
Sum of electronic and zero-point Energies -221.699037 Eh
Sum of electronic and thermal Energies -221.691264 Eh
Sum of electronic and thermal Enthalpies -221.690319 Eh
Sum of electronic and thermal Free Energies -221.734562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.6761 0.0000 1.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9221 -60.1993 -58.8069 -0.0010 0.3163 -0.0009

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