GENERAL INFO

Title: 000229789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Br2O2
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: -642.090973326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5425 1.0401 -3.6416 5.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0765 -118.0433 -111.8085 7.5593 -7.5136 1.2934

JOB |

Energies

Energy Value Units
SCF Done: -642.090937341 Eh
Zero-point correction 0.231223 Eh
Thermal correction to Energy 0.248311 Eh
Thermal correction to Enthalpy 0.249255 Eh
Thermal correction to Gibbs Free Energy 0.183227 Eh
Sum of electronic and zero-point Energies -641.859714 Eh
Sum of electronic and thermal Energies -641.842626 Eh
Sum of electronic and thermal Enthalpies -641.841682 Eh
Sum of electronic and thermal Free Energies -641.907710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9643 -2.0339 2.6536 5.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3021 -114.3575 -111.2308 -6.4707 -0.3244 -3.4396

Report data Creative Commons License
This HTML file Creative Commons License