GENERAL INFO

Title: 000007110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -488.198447744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6827 -87.6488 -104.5834 0.0001 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -488.198447744 Eh
Zero-point correction 0.158006 Eh
Thermal correction to Energy 0.170172 Eh
Thermal correction to Enthalpy 0.171116 Eh
Thermal correction to Gibbs Free Energy 0.116522 Eh
Sum of electronic and zero-point Energies -488.040442 Eh
Sum of electronic and thermal Energies -488.028276 Eh
Sum of electronic and thermal Enthalpies -488.027332 Eh
Sum of electronic and thermal Free Energies -488.081926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6827 -87.6488 -104.5834 0.0000 0.0008 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License