GENERAL INFO

Title: 000288814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrO
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: -587.441042328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1792 -1.9951 -0.0003 6.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9968 -82.4160 -99.3340 7.0039 0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -587.440974583 Eh
Zero-point correction 0.157003 Eh
Thermal correction to Energy 0.168006 Eh
Thermal correction to Enthalpy 0.168950 Eh
Thermal correction to Gibbs Free Energy 0.119066 Eh
Sum of electronic and zero-point Energies -587.283972 Eh
Sum of electronic and thermal Energies -587.272969 Eh
Sum of electronic and thermal Enthalpies -587.272024 Eh
Sum of electronic and thermal Free Energies -587.321909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7556 -3.0071 -0.0003 6.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5038 -85.5734 -99.3324 6.7608 0.0007 -0.0006

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