GENERAL INFO

Title: 000007808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5824
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: -319.830478693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0268 1.6207 -0.0002 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9150 -47.5335 -59.8576 6.0195 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -319.830478044 Eh
Zero-point correction 0.092058 Eh
Thermal correction to Energy 0.099186 Eh
Thermal correction to Enthalpy 0.100130 Eh
Thermal correction to Gibbs Free Energy 0.059460 Eh
Sum of electronic and zero-point Energies -319.738421 Eh
Sum of electronic and thermal Energies -319.731292 Eh
Sum of electronic and thermal Enthalpies -319.730348 Eh
Sum of electronic and thermal Free Energies -319.771018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0454 -1.5972 -0.0002 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5264 -47.7245 -59.8576 7.7526 0.0007 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License