GENERAL INFO

Title: 000080186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 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: -511.542209120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -3.5559 -0.6181 3.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9948 -81.3711 -81.9917 -0.2544 -0.5139 -1.1343

JOB |

Energies

Energy Value Units
SCF Done: -511.542171396 Eh
Zero-point correction 0.157384 Eh
Thermal correction to Energy 0.169338 Eh
Thermal correction to Enthalpy 0.170282 Eh
Thermal correction to Gibbs Free Energy 0.116364 Eh
Sum of electronic and zero-point Energies -511.384787 Eh
Sum of electronic and thermal Energies -511.372834 Eh
Sum of electronic and thermal Enthalpies -511.371889 Eh
Sum of electronic and thermal Free Energies -511.425807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5216 3.2633 0.2550 3.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8696 -74.4738 -81.8094 -5.1669 -0.3510 -1.2577

Report data Creative Commons License
This HTML file Creative Commons License