GENERAL INFO

Title: 000067188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 Br 4
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: -666.017625617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5902 -143.4658 -157.1096 -0.0001 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -666.017625619 Eh
Zero-point correction 0.163202 Eh
Thermal correction to Energy 0.179934 Eh
Thermal correction to Enthalpy 0.180878 Eh
Thermal correction to Gibbs Free Energy 0.115305 Eh
Sum of electronic and zero-point Energies -665.854423 Eh
Sum of electronic and thermal Energies -665.837691 Eh
Sum of electronic and thermal Enthalpies -665.836747 Eh
Sum of electronic and thermal Free Energies -665.902321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5902 -143.4658 -157.1096 0.0000 -0.0003 -0.0003

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