GENERAL INFO

Title: 000181577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Br 2
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: -640.466386861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0730 0.0000 3.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8734 -109.8773 -128.4937 -0.0001 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -640.466386861 Eh
Zero-point correction 0.183813 Eh
Thermal correction to Energy 0.197214 Eh
Thermal correction to Enthalpy 0.198158 Eh
Thermal correction to Gibbs Free Energy 0.142076 Eh
Sum of electronic and zero-point Energies -640.282574 Eh
Sum of electronic and thermal Energies -640.269173 Eh
Sum of electronic and thermal Enthalpies -640.268229 Eh
Sum of electronic and thermal Free Energies -640.324311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0730 0.0000 3.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8734 -104.8948 -128.4937 0.0000 -0.0007 0.0005

Report data Creative Commons License
This HTML file Creative Commons License