GENERAL INFO

Title: 000017771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 4
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: -361.511592766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.2921 0.0001 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5922 -98.8873 -109.6708 -0.0021 -0.0126 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -361.511589265 Eh
Zero-point correction 0.112236 Eh
Thermal correction to Energy 0.125444 Eh
Thermal correction to Enthalpy 0.126388 Eh
Thermal correction to Gibbs Free Energy 0.068575 Eh
Sum of electronic and zero-point Energies -361.399353 Eh
Sum of electronic and thermal Energies -361.386145 Eh
Sum of electronic and thermal Enthalpies -361.385201 Eh
Sum of electronic and thermal Free Energies -361.443014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 3.2921 -0.0001 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5936 -93.8967 -109.6696 0.0018 -0.0533 -0.0003

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