GENERAL INFO

Title: 000095455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 O 1
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: -398.331070646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8542 -0.7019 0.9152 1.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2692 -69.7930 -73.1343 1.2374 -0.2838 -1.0491

JOB |

Energies

Energy Value Units
SCF Done: -398.331083988 Eh
Zero-point correction 0.147617 Eh
Thermal correction to Energy 0.157609 Eh
Thermal correction to Enthalpy 0.158553 Eh
Thermal correction to Gibbs Free Energy 0.111422 Eh
Sum of electronic and zero-point Energies -398.183467 Eh
Sum of electronic and thermal Energies -398.173475 Eh
Sum of electronic and thermal Enthalpies -398.172531 Eh
Sum of electronic and thermal Free Energies -398.219662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7409 -0.8257 0.9107 1.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7817 -53.4804 -73.1082 0.0315 -1.7186 0.6022

Report data Creative Commons License
This HTML file Creative Commons License