GENERAL INFO

Title: 000007667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4208
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: -321.975602747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1875 -0.2256 0.0341 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1375 -54.2868 -67.7925 -0.4479 -0.0327 -0.7382

JOB |

Energies

Energy Value Units
SCF Done: -321.975612842 Eh
Zero-point correction 0.121520 Eh
Thermal correction to Energy 0.129747 Eh
Thermal correction to Enthalpy 0.130691 Eh
Thermal correction to Gibbs Free Energy 0.086472 Eh
Sum of electronic and zero-point Energies -321.854093 Eh
Sum of electronic and thermal Energies -321.845866 Eh
Sum of electronic and thermal Enthalpies -321.844922 Eh
Sum of electronic and thermal Free Energies -321.889141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1914 0.1850 -0.0002 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2355 -54.2294 -67.8335 -0.0155 0.0085 -0.0077

Report data Creative Commons License
This HTML file Creative Commons License