GENERAL INFO

Title: 000012280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 2 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: -332.607787578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6023 1.8506 0.0004 2.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0933 -65.4265 -74.2093 -6.2008 -0.0007 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -332.607787617 Eh
Zero-point correction 0.081854 Eh
Thermal correction to Energy 0.090488 Eh
Thermal correction to Enthalpy 0.091433 Eh
Thermal correction to Gibbs Free Energy 0.045956 Eh
Sum of electronic and zero-point Energies -332.525934 Eh
Sum of electronic and thermal Energies -332.517299 Eh
Sum of electronic and thermal Enthalpies -332.516355 Eh
Sum of electronic and thermal Free Energies -332.561831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5900 1.8612 -0.0004 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2149 -62.6444 -74.2093 7.2998 -0.0007 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License