GENERAL INFO

Title: 000231544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Br2
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: -262.260575560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -1.2839 1.3804 1.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7590 -67.7344 -69.1301 -2.4684 -0.7062 -0.7314

JOB |

Energies

Energy Value Units
SCF Done: -262.260560045 Eh
Zero-point correction 0.167390 Eh
Thermal correction to Energy 0.178289 Eh
Thermal correction to Enthalpy 0.179233 Eh
Thermal correction to Gibbs Free Energy 0.127133 Eh
Sum of electronic and zero-point Energies -262.093170 Eh
Sum of electronic and thermal Energies -262.082271 Eh
Sum of electronic and thermal Enthalpies -262.081327 Eh
Sum of electronic and thermal Free Energies -262.133427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 -1.2212 1.4359 1.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9267 -67.6367 -68.4305 -1.2713 -0.2995 -1.0104

Report data Creative Commons License
This HTML file Creative Commons License