GENERAL INFO

Title: 000102766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81790
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: -511.469502250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 -0.9067 -0.1914 1.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9763 -74.5168 -80.1951 6.2031 2.3920 -1.3642

JOB |

Energies

Energy Value Units
SCF Done: -511.469480345 Eh
Zero-point correction 0.157337 Eh
Thermal correction to Energy 0.168790 Eh
Thermal correction to Enthalpy 0.169735 Eh
Thermal correction to Gibbs Free Energy 0.117402 Eh
Sum of electronic and zero-point Energies -511.312143 Eh
Sum of electronic and thermal Energies -511.300690 Eh
Sum of electronic and thermal Enthalpies -511.299746 Eh
Sum of electronic and thermal Free Energies -511.352079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4319 0.8009 0.4185 1.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5649 -74.6024 -80.1893 -7.4437 -3.2997 -0.0785

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