GENERAL INFO

Title: 000153899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6
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: -539.283250191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1612 0.6122 -0.0015 0.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4152 -157.9903 -160.2625 0.4509 0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -539.283251012 Eh
Zero-point correction 0.116216 Eh
Thermal correction to Energy 0.134032 Eh
Thermal correction to Enthalpy 0.134976 Eh
Thermal correction to Gibbs Free Energy 0.064718 Eh
Sum of electronic and zero-point Energies -539.167035 Eh
Sum of electronic and thermal Energies -539.149219 Eh
Sum of electronic and thermal Enthalpies -539.148275 Eh
Sum of electronic and thermal Free Energies -539.218533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1557 0.6136 0.0017 0.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3022 -157.7835 -160.2625 -0.6924 -0.0005 0.0020

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