GENERAL INFO

Title: 000031952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 4
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: -361.516194405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0000 0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6565 -97.1439 -109.6955 0.0079 -0.0005 0.0817

JOB |

Energies

Energy Value Units
SCF Done: -361.516198857 Eh
Zero-point correction 0.111995 Eh
Thermal correction to Energy 0.124446 Eh
Thermal correction to Enthalpy 0.125390 Eh
Thermal correction to Gibbs Free Energy 0.069341 Eh
Sum of electronic and zero-point Energies -361.404204 Eh
Sum of electronic and thermal Energies -361.391753 Eh
Sum of electronic and thermal Enthalpies -361.390809 Eh
Sum of electronic and thermal Free Energies -361.446857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0000 0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6561 -97.1442 -109.6951 0.0078 -0.0002 -0.1122

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