GENERAL INFO

Title: 000098116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -361.236897895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7898 -0.6721 -1.8109 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0386 -61.6133 -73.6535 -2.7255 -8.8769 -2.5616

JOB |

Energies

Energy Value Units
SCF Done: -361.236887477 Eh
Zero-point correction 0.149895 Eh
Thermal correction to Energy 0.159401 Eh
Thermal correction to Enthalpy 0.160345 Eh
Thermal correction to Gibbs Free Energy 0.112470 Eh
Sum of electronic and zero-point Energies -361.086992 Eh
Sum of electronic and thermal Energies -361.077487 Eh
Sum of electronic and thermal Enthalpies -361.076542 Eh
Sum of electronic and thermal Free Energies -361.124418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0004 -0.5359 1.4901 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1246 -61.2876 -71.1928 1.4959 -6.0993 1.0918

Report data Creative Commons License
This HTML file Creative Commons License