GENERAL INFO

Title: 000267530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Br2O2
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: -372.104043806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5071 0.6681 -1.2779 4.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0271 -79.4109 -70.6070 -1.0710 1.1033 1.8252

JOB |

Energies

Energy Value Units
SCF Done: -372.104046462 Eh
Zero-point correction 0.124415 Eh
Thermal correction to Energy 0.135766 Eh
Thermal correction to Enthalpy 0.136710 Eh
Thermal correction to Gibbs Free Energy 0.082839 Eh
Sum of electronic and zero-point Energies -371.979632 Eh
Sum of electronic and thermal Energies -371.968280 Eh
Sum of electronic and thermal Enthalpies -371.967336 Eh
Sum of electronic and thermal Free Energies -372.021208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6133 0.4129 0.9690 4.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7485 -79.4259 -70.3773 1.7430 -0.1901 -1.6062

Report data Creative Commons License
This HTML file Creative Commons License