GENERAL INFO

Title: 000016579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 8 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: -713.880835344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0346 -191.6420 -200.3504 0.0011 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -713.880835336 Eh
Zero-point correction 0.081593 Eh
Thermal correction to Energy 0.104624 Eh
Thermal correction to Enthalpy 0.105569 Eh
Thermal correction to Gibbs Free Energy 0.021591 Eh
Sum of electronic and zero-point Energies -713.799243 Eh
Sum of electronic and thermal Energies -713.776211 Eh
Sum of electronic and thermal Enthalpies -713.775267 Eh
Sum of electronic and thermal Free Energies -713.859245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0347 -191.6420 -200.3504 0.0011 -0.0007 0.0001

Report data Creative Commons License
This HTML file Creative Commons License