GENERAL INFO

Title: 000136603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1
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: -320.729486980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3452 0.0003 0.0001 1.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7144 -54.4344 -65.6057 0.0013 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -320.729486980 Eh
Zero-point correction 0.097325 Eh
Thermal correction to Energy 0.105377 Eh
Thermal correction to Enthalpy 0.106321 Eh
Thermal correction to Gibbs Free Energy 0.063322 Eh
Sum of electronic and zero-point Energies -320.632162 Eh
Sum of electronic and thermal Energies -320.624110 Eh
Sum of electronic and thermal Enthalpies -320.623166 Eh
Sum of electronic and thermal Free Energies -320.666165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3452 -0.0003 -0.0001 1.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4685 -54.4344 -65.6057 -0.0016 -0.0003 0.0002

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