GENERAL INFO

Title: 000066828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 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: -321.970396041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6748 -0.0023 1.5736 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4982 -58.0353 -64.3661 0.0065 -4.6251 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -321.970367925 Eh
Zero-point correction 0.120796 Eh
Thermal correction to Energy 0.128183 Eh
Thermal correction to Enthalpy 0.129127 Eh
Thermal correction to Gibbs Free Energy 0.087414 Eh
Sum of electronic and zero-point Energies -321.849572 Eh
Sum of electronic and thermal Energies -321.842185 Eh
Sum of electronic and thermal Enthalpies -321.841241 Eh
Sum of electronic and thermal Free Energies -321.882954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9850 1.1590 -0.0059 2.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1845 -61.4913 -58.0354 -3.9014 0.0215 0.0255

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