GENERAL INFO

Title: 000094421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -296.721999968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1945 2.0181 0.0000 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6440 -66.4572 -74.9763 1.8635 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -296.721996200 Eh
Zero-point correction 0.105779 Eh
Thermal correction to Energy 0.114784 Eh
Thermal correction to Enthalpy 0.115728 Eh
Thermal correction to Gibbs Free Energy 0.069503 Eh
Sum of electronic and zero-point Energies -296.616217 Eh
Sum of electronic and thermal Energies -296.607213 Eh
Sum of electronic and thermal Enthalpies -296.606268 Eh
Sum of electronic and thermal Free Energies -296.652493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8637 2.1806 0.0000 2.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7750 -63.1290 -74.9756 1.9386 -0.0001 0.0001

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