GENERAL INFO

Title: 000149987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 5
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: -526.519975923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7556 0.0000 -0.0001 0.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5739 -141.9862 -148.4862 -0.0005 0.0001 0.6338

JOB |

Energies

Energy Value Units
SCF Done: -526.519975924 Eh
Zero-point correction 0.127087 Eh
Thermal correction to Energy 0.144074 Eh
Thermal correction to Enthalpy 0.145018 Eh
Thermal correction to Gibbs Free Energy 0.076352 Eh
Sum of electronic and zero-point Energies -526.392889 Eh
Sum of electronic and thermal Energies -526.375902 Eh
Sum of electronic and thermal Enthalpies -526.374958 Eh
Sum of electronic and thermal Free Energies -526.443623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7556 0.0000 0.0001 0.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9427 -141.9862 -148.4862 0.0003 0.0000 0.6338

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