GENERAL INFO

Title: 000015361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -296.721880910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 2.5816 0.0531 2.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6275 -64.9898 -74.9433 -0.0059 -0.0001 0.1081

JOB |

Energies

Energy Value Units
SCF Done: -296.721880982 Eh
Zero-point correction 0.105490 Eh
Thermal correction to Energy 0.114743 Eh
Thermal correction to Enthalpy 0.115687 Eh
Thermal correction to Gibbs Free Energy 0.068288 Eh
Sum of electronic and zero-point Energies -296.616391 Eh
Sum of electronic and thermal Energies -296.607138 Eh
Sum of electronic and thermal Enthalpies -296.606194 Eh
Sum of electronic and thermal Free Energies -296.653593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.5815 0.0605 2.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6275 -61.2256 -74.9425 -0.0045 0.0000 0.1820

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