GENERAL INFO

Title: 000296943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Br2O2
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: -526.697768096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6231 -0.8154 -0.5301 1.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2898 -104.1536 -93.0326 -2.5212 -3.0654 -5.8347

JOB |

Energies

Energy Value Units
SCF Done: -526.697651431 Eh
Zero-point correction 0.193814 Eh
Thermal correction to Energy 0.207836 Eh
Thermal correction to Enthalpy 0.208780 Eh
Thermal correction to Gibbs Free Energy 0.149858 Eh
Sum of electronic and zero-point Energies -526.503837 Eh
Sum of electronic and thermal Energies -526.489816 Eh
Sum of electronic and thermal Enthalpies -526.488872 Eh
Sum of electronic and thermal Free Energies -526.547793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7279 0.8579 -0.2635 1.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4918 -107.6289 -90.4943 -2.0172 2.2097 1.5214

Report data Creative Commons License
This HTML file Creative Commons License