GENERAL INFO

Title: 000007244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 O 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: -319.833368626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9187 -0.7729 0.0000 1.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0767 -54.8555 -59.8737 0.6280 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -319.833355068 Eh
Zero-point correction 0.092324 Eh
Thermal correction to Energy 0.099295 Eh
Thermal correction to Enthalpy 0.100239 Eh
Thermal correction to Gibbs Free Energy 0.059965 Eh
Sum of electronic and zero-point Energies -319.741031 Eh
Sum of electronic and thermal Energies -319.734060 Eh
Sum of electronic and thermal Enthalpies -319.733116 Eh
Sum of electronic and thermal Free Energies -319.773390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6333 -1.0200 0.0000 1.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9287 -53.9819 -59.8734 3.4055 -0.0003 0.0000

Report data Creative Commons License
This HTML file Creative Commons License