GENERAL INFO

Title: 000012081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -472.295566873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2677 -1.6430 -0.0001 2.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5152 -69.9661 -75.3045 7.7517 0.0006 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -472.295560618 Eh
Zero-point correction 0.129695 Eh
Thermal correction to Energy 0.140292 Eh
Thermal correction to Enthalpy 0.141236 Eh
Thermal correction to Gibbs Free Energy 0.091575 Eh
Sum of electronic and zero-point Energies -472.165865 Eh
Sum of electronic and thermal Energies -472.155269 Eh
Sum of electronic and thermal Enthalpies -472.154325 Eh
Sum of electronic and thermal Free Energies -472.203985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2377 -1.6657 0.0000 2.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2153 -69.9327 -75.3046 -9.4172 -0.0001 -0.0001

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