GENERAL INFO

Title: 000090015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -395.933083559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 0.4767 0.0001 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8654 -59.1413 -71.0054 -5.7732 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -395.933110097 Eh
Zero-point correction 0.104724 Eh
Thermal correction to Energy 0.112367 Eh
Thermal correction to Enthalpy 0.113311 Eh
Thermal correction to Gibbs Free Energy 0.071067 Eh
Sum of electronic and zero-point Energies -395.828387 Eh
Sum of electronic and thermal Energies -395.820743 Eh
Sum of electronic and thermal Enthalpies -395.819799 Eh
Sum of electronic and thermal Free Energies -395.862043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9010 -0.6859 0.0001 2.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9860 -58.0815 -71.0047 -5.5058 0.0000 0.0001

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