GENERAL INFO

Title: 000286111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Br6
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: -348.977775279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6555 0.0000 2.8228 2.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7654 -131.7647 -127.0497 0.0003 -2.3337 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -348.977759837 Eh
Zero-point correction 0.088600 Eh
Thermal correction to Energy 0.103461 Eh
Thermal correction to Enthalpy 0.104405 Eh
Thermal correction to Gibbs Free Energy 0.042177 Eh
Sum of electronic and zero-point Energies -348.889160 Eh
Sum of electronic and thermal Energies -348.874299 Eh
Sum of electronic and thermal Enthalpies -348.873355 Eh
Sum of electronic and thermal Free Energies -348.935583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7966 0.0000 -2.7862 2.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9824 -131.7655 -124.8788 0.0000 1.8862 0.0000

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