GENERAL INFO

Title: 000004964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -472.283646189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7215 4.4229 -0.0279 6.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5264 -66.9489 -75.5006 1.3992 -0.0313 -0.1227

JOB |

Energies

Energy Value Units
SCF Done: -472.283610176 Eh
Zero-point correction 0.129361 Eh
Thermal correction to Energy 0.139716 Eh
Thermal correction to Enthalpy 0.140661 Eh
Thermal correction to Gibbs Free Energy 0.091171 Eh
Sum of electronic and zero-point Energies -472.154249 Eh
Sum of electronic and thermal Energies -472.143894 Eh
Sum of electronic and thermal Enthalpies -472.142950 Eh
Sum of electronic and thermal Free Energies -472.192439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4806 -4.6670 0.0068 6.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9488 -67.7606 -75.5018 -5.6914 0.0088 -0.0623

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