GENERAL INFO

Title: 000287336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Br
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: -323.098538195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7448 0.0336 -0.0119 1.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3529 -60.6408 -64.0123 0.7296 0.1793 0.3609

JOB |

Energies

Energy Value Units
SCF Done: -323.098538472 Eh
Zero-point correction 0.143735 Eh
Thermal correction to Energy 0.152887 Eh
Thermal correction to Enthalpy 0.153832 Eh
Thermal correction to Gibbs Free Energy 0.107715 Eh
Sum of electronic and zero-point Energies -322.954804 Eh
Sum of electronic and thermal Energies -322.945651 Eh
Sum of electronic and thermal Enthalpies -322.944707 Eh
Sum of electronic and thermal Free Energies -322.990824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7436 -0.0791 0.0029 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0167 -60.6751 -64.0221 0.6102 -0.1357 -0.3145

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