GENERAL INFO

Title: 000244963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Br2O2
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: -485.040310179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7082 -95.1741 -86.8557 12.6167 -0.0015 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -485.040324134 Eh
Zero-point correction 0.116631 Eh
Thermal correction to Energy 0.127941 Eh
Thermal correction to Enthalpy 0.128885 Eh
Thermal correction to Gibbs Free Energy 0.076853 Eh
Sum of electronic and zero-point Energies -484.923694 Eh
Sum of electronic and thermal Energies -484.912383 Eh
Sum of electronic and thermal Enthalpies -484.911439 Eh
Sum of electronic and thermal Free Energies -484.963472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1722 -90.7133 -86.8553 13.4737 0.0017 -0.0008

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