GENERAL INFO

Title: 000086301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 6 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: -688.348028204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2816 -162.4491 -171.9026 -2.6735 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -688.347990320 Eh
Zero-point correction 0.102128 Eh
Thermal correction to Energy 0.121861 Eh
Thermal correction to Enthalpy 0.122805 Eh
Thermal correction to Gibbs Free Energy 0.047704 Eh
Sum of electronic and zero-point Energies -688.245862 Eh
Sum of electronic and thermal Energies -688.226129 Eh
Sum of electronic and thermal Enthalpies -688.225185 Eh
Sum of electronic and thermal Free Energies -688.300287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5067 -162.2287 -171.9025 2.2142 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License