GENERAL INFO

Title: 000034004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 9
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: -577.589635777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2908 -0.0009 0.6088 0.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9833 -199.7828 -199.4686 0.0047 -3.1170 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -577.589643007 Eh
Zero-point correction 0.085155 Eh
Thermal correction to Energy 0.108719 Eh
Thermal correction to Enthalpy 0.109664 Eh
Thermal correction to Gibbs Free Energy 0.023496 Eh
Sum of electronic and zero-point Energies -577.504488 Eh
Sum of electronic and thermal Energies -577.480924 Eh
Sum of electronic and thermal Enthalpies -577.479979 Eh
Sum of electronic and thermal Free Energies -577.566147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2634 0.0003 0.6214 0.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1924 -199.7833 -199.0254 0.0014 3.3787 0.0005

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