GENERAL INFO

Title: 000068226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -564.317906257 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
-89.2378 -107.5588 -117.5941 0.0014 0.0002 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -564.317906257 Eh
Zero-point correction 0.171121 Eh
Thermal correction to Energy 0.183866 Eh
Thermal correction to Enthalpy 0.184810 Eh
Thermal correction to Gibbs Free Energy 0.130105 Eh
Sum of electronic and zero-point Energies -564.146786 Eh
Sum of electronic and thermal Energies -564.134040 Eh
Sum of electronic and thermal Enthalpies -564.133096 Eh
Sum of electronic and thermal Free Energies -564.187801 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
-107.5588 -89.2378 -117.5941 0.0033 0.0008 0.0002

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