GENERAL INFO

Title: 000154405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 5
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: -526.513451968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 0.0000 -1.3506 2.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9766 -144.0279 -141.3167 -0.0003 1.6120 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -526.513479105 Eh
Zero-point correction 0.126624 Eh
Thermal correction to Energy 0.142836 Eh
Thermal correction to Enthalpy 0.143780 Eh
Thermal correction to Gibbs Free Energy 0.077699 Eh
Sum of electronic and zero-point Energies -526.386855 Eh
Sum of electronic and thermal Energies -526.370643 Eh
Sum of electronic and thermal Enthalpies -526.369699 Eh
Sum of electronic and thermal Free Energies -526.435780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5480 0.0006 -1.3981 2.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4452 -144.0279 -140.5676 -0.0011 2.4118 -0.0026

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