GENERAL INFO

Title: 000144901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.521038968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1408 5.0454 0.7311 6.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7215 -86.2199 -81.4289 -2.5217 -0.8267 -0.0726

JOB |

Energies

Energy Value Units
SCF Done: -511.521011629 Eh
Zero-point correction 0.156759 Eh
Thermal correction to Energy 0.168829 Eh
Thermal correction to Enthalpy 0.169773 Eh
Thermal correction to Gibbs Free Energy 0.117056 Eh
Sum of electronic and zero-point Energies -511.364252 Eh
Sum of electronic and thermal Energies -511.352183 Eh
Sum of electronic and thermal Enthalpies -511.351238 Eh
Sum of electronic and thermal Free Energies -511.403955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8085 -5.3510 -0.0008 6.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9243 -86.6475 -81.5044 -8.0448 -0.0012 -0.0065

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