GENERAL INFO

Title: 000087266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -473.449709695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3247 1.3948 -0.0002 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5824 -65.0195 -77.3779 -10.5765 0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -473.449704985 Eh
Zero-point correction 0.151487 Eh
Thermal correction to Energy 0.162762 Eh
Thermal correction to Enthalpy 0.163706 Eh
Thermal correction to Gibbs Free Energy 0.113337 Eh
Sum of electronic and zero-point Energies -473.298218 Eh
Sum of electronic and thermal Energies -473.286943 Eh
Sum of electronic and thermal Enthalpies -473.285999 Eh
Sum of electronic and thermal Free Energies -473.336368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5830 0.4014 -0.0002 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4682 -59.3376 -77.3782 -7.1426 0.0005 -0.0004

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