GENERAL INFO

Title: 000161678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -335.972212323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5885 0.9168 0.4666 2.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5971 -73.8565 -79.6618 2.2999 3.4511 -3.7423

JOB |

Energies

Energy Value Units
SCF Done: -335.972196913 Eh
Zero-point correction 0.135028 Eh
Thermal correction to Energy 0.144962 Eh
Thermal correction to Enthalpy 0.145907 Eh
Thermal correction to Gibbs Free Energy 0.095961 Eh
Sum of electronic and zero-point Energies -335.837168 Eh
Sum of electronic and thermal Energies -335.827234 Eh
Sum of electronic and thermal Enthalpies -335.826290 Eh
Sum of electronic and thermal Free Energies -335.876236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5287 -1.1675 0.0437 2.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3562 -76.6345 -76.4292 1.4139 -1.6983 4.6228

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