GENERAL INFO

Title: 000060059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -624.492912943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1985 0.7802 0.0002 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6452 -87.8902 -100.4833 -4.7265 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -624.492836314 Eh
Zero-point correction 0.153677 Eh
Thermal correction to Energy 0.165226 Eh
Thermal correction to Enthalpy 0.166170 Eh
Thermal correction to Gibbs Free Energy 0.114591 Eh
Sum of electronic and zero-point Energies -624.339159 Eh
Sum of electronic and thermal Energies -624.327610 Eh
Sum of electronic and thermal Enthalpies -624.326666 Eh
Sum of electronic and thermal Free Energies -624.378245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2669 0.5489 -0.0002 2.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6635 -86.7909 -100.4842 3.6683 0.0007 -0.0001

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