GENERAL INFO

Title: 000289875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2
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: -338.376500256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8157 0.0001 0.0000 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1893 -85.8003 -76.7453 0.0000 0.0000 0.9033

JOB |

Energies

Energy Value Units
SCF Done: -338.376323176 Eh
Zero-point correction 0.183172 Eh
Thermal correction to Energy 0.192071 Eh
Thermal correction to Enthalpy 0.193015 Eh
Thermal correction to Gibbs Free Energy 0.147371 Eh
Sum of electronic and zero-point Energies -338.193151 Eh
Sum of electronic and thermal Energies -338.184252 Eh
Sum of electronic and thermal Enthalpies -338.183308 Eh
Sum of electronic and thermal Free Energies -338.228952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8153 0.0000 3.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8832 -78.7907 -76.6648 0.0000 -0.2565 0.0000

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