GENERAL INFO

Title: 000183726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 4 O 2
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: -662.813207659 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
-151.5968 -132.2202 -143.3683 0.0000 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -662.813207658 Eh
Zero-point correction 0.122870 Eh
Thermal correction to Energy 0.139233 Eh
Thermal correction to Enthalpy 0.140177 Eh
Thermal correction to Gibbs Free Energy 0.074594 Eh
Sum of electronic and zero-point Energies -662.690337 Eh
Sum of electronic and thermal Energies -662.673975 Eh
Sum of electronic and thermal Enthalpies -662.673031 Eh
Sum of electronic and thermal Free Energies -662.738613 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
-151.5968 -132.2202 -143.3683 0.0000 0.0001 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License