GENERAL INFO

Title: 000146477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -488.198316244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8781 -0.0008 0.0000 4.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4431 -89.8831 -103.4244 -0.0011 0.0007 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -488.198316246 Eh
Zero-point correction 0.158938 Eh
Thermal correction to Energy 0.170612 Eh
Thermal correction to Enthalpy 0.171557 Eh
Thermal correction to Gibbs Free Energy 0.118741 Eh
Sum of electronic and zero-point Energies -488.039378 Eh
Sum of electronic and thermal Energies -488.027704 Eh
Sum of electronic and thermal Enthalpies -488.026760 Eh
Sum of electronic and thermal Free Energies -488.079575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8782 0.0000 0.0000 4.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8369 -89.8831 -103.4244 0.0000 -0.0007 -0.0009

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