GENERAL INFO

Title: 000006800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -374.278040037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7431 0.0003 -0.0136 1.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6043 -120.7422 -124.2021 -0.0011 -0.6547 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -374.278040213 Eh
Zero-point correction 0.103163 Eh
Thermal correction to Energy 0.118155 Eh
Thermal correction to Enthalpy 0.119099 Eh
Thermal correction to Gibbs Free Energy 0.056509 Eh
Sum of electronic and zero-point Energies -374.174877 Eh
Sum of electronic and thermal Energies -374.159885 Eh
Sum of electronic and thermal Enthalpies -374.158941 Eh
Sum of electronic and thermal Free Energies -374.221531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7409 0.0884 1.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7421 -112.7234 -124.2358 -0.0002 -0.0002 -0.1488

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