GENERAL INFO

Title: 000007565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -550.546541788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2384 -0.5874 -0.0798 2.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0236 -85.6828 -91.1558 4.8147 -3.6237 -0.3167

JOB |

Energies

Energy Value Units
SCF Done: -550.546535208 Eh
Zero-point correction 0.171376 Eh
Thermal correction to Energy 0.183153 Eh
Thermal correction to Enthalpy 0.184097 Eh
Thermal correction to Gibbs Free Energy 0.130712 Eh
Sum of electronic and zero-point Energies -550.375159 Eh
Sum of electronic and thermal Energies -550.363382 Eh
Sum of electronic and thermal Enthalpies -550.362438 Eh
Sum of electronic and thermal Free Energies -550.415824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1966 -0.7302 0.0628 2.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4351 -85.2794 -91.0950 -5.0132 -3.4804 0.5730

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