GENERAL INFO

Title: 000034681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27978
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: -296.720177611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.1351 -0.0248 1.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2860 -62.6684 -75.0090 0.0004 -0.0002 0.0226

JOB |

Energies

Energy Value Units
SCF Done: -296.720177880 Eh
Zero-point correction 0.105533 Eh
Thermal correction to Energy 0.113857 Eh
Thermal correction to Enthalpy 0.114801 Eh
Thermal correction to Gibbs Free Energy 0.069999 Eh
Sum of electronic and zero-point Energies -296.614645 Eh
Sum of electronic and thermal Energies -296.606321 Eh
Sum of electronic and thermal Enthalpies -296.605377 Eh
Sum of electronic and thermal Free Energies -296.650178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.1350 0.0304 1.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2860 -61.6464 -75.0096 -0.0014 -0.0002 0.0408

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