GENERAL INFO

Title: 000188016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: -547.182832378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5487 -0.7016 -0.0014 5.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1351 -75.8765 -84.6834 -9.9584 -0.0060 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -547.182840311 Eh
Zero-point correction 0.119228 Eh
Thermal correction to Energy 0.129632 Eh
Thermal correction to Enthalpy 0.130577 Eh
Thermal correction to Gibbs Free Energy 0.081576 Eh
Sum of electronic and zero-point Energies -547.063613 Eh
Sum of electronic and thermal Energies -547.053208 Eh
Sum of electronic and thermal Enthalpies -547.052264 Eh
Sum of electronic and thermal Free Energies -547.101264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4242 1.3642 0.0014 5.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4880 -71.2039 -84.6841 0.4954 -0.0065 -0.0001

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