GENERAL INFO

Title: 000243934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO3
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: -547.470580416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2362 0.7258 0.0087 0.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4829 -79.6626 -80.7953 12.6881 -0.0642 -0.2284

JOB |

Energies

Energy Value Units
SCF Done: -547.470565795 Eh
Zero-point correction 0.133663 Eh
Thermal correction to Energy 0.144865 Eh
Thermal correction to Enthalpy 0.145809 Eh
Thermal correction to Gibbs Free Energy 0.095700 Eh
Sum of electronic and zero-point Energies -547.336903 Eh
Sum of electronic and thermal Energies -547.325701 Eh
Sum of electronic and thermal Enthalpies -547.324756 Eh
Sum of electronic and thermal Free Energies -547.374865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4572 -0.6109 -0.0021 0.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8150 -71.3965 -80.7937 -13.1600 -0.0156 -0.0045

Report data Creative Commons License
This HTML file Creative Commons License