GENERAL INFO

Title: 000006906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -335.026762385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -1.5897 -0.0134 1.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1752 -107.7543 -117.7946 0.0045 0.0002 0.0597

JOB |

Energies

Energy Value Units
SCF Done: -335.026764422 Eh
Zero-point correction 0.074580 Eh
Thermal correction to Energy 0.087635 Eh
Thermal correction to Enthalpy 0.088579 Eh
Thermal correction to Gibbs Free Energy 0.030176 Eh
Sum of electronic and zero-point Energies -334.952185 Eh
Sum of electronic and thermal Energies -334.939130 Eh
Sum of electronic and thermal Enthalpies -334.938186 Eh
Sum of electronic and thermal Free Energies -334.996588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.5897 -0.0071 1.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1750 -106.5260 -117.7943 -0.0003 0.0000 -0.1027

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