GENERAL INFO

Title: 000123298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -410.892891728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3168 -0.0002 0.0000 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6255 -78.9920 -93.1669 0.0008 0.0000 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -410.892891727 Eh
Zero-point correction 0.124715 Eh
Thermal correction to Energy 0.134722 Eh
Thermal correction to Enthalpy 0.135666 Eh
Thermal correction to Gibbs Free Energy 0.086969 Eh
Sum of electronic and zero-point Energies -410.768177 Eh
Sum of electronic and thermal Energies -410.758170 Eh
Sum of electronic and thermal Enthalpies -410.757226 Eh
Sum of electronic and thermal Free Energies -410.805923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3168 0.0002 0.0000 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4006 -78.9920 -93.1669 0.0006 0.0000 -0.0024

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