GENERAL INFO

Title: 000034679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -296.717667129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3803 0.6637 0.0451 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0016 -66.9642 -74.9148 0.6432 -0.1370 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -296.717657935 Eh
Zero-point correction 0.105473 Eh
Thermal correction to Energy 0.114783 Eh
Thermal correction to Enthalpy 0.115727 Eh
Thermal correction to Gibbs Free Energy 0.067506 Eh
Sum of electronic and zero-point Energies -296.612185 Eh
Sum of electronic and thermal Energies -296.602875 Eh
Sum of electronic and thermal Enthalpies -296.601931 Eh
Sum of electronic and thermal Free Energies -296.650152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3444 -0.8253 0.0553 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5580 -66.5167 -74.9134 -1.2576 0.2207 0.0105

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