GENERAL INFO

Title: 000161726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -334.745881972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2559 0.7221 0.0864 2.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0220 -70.9765 -80.1943 1.4254 0.9152 4.7511

JOB |

Energies

Energy Value Units
SCF Done: -334.745926502 Eh
Zero-point correction 0.111905 Eh
Thermal correction to Energy 0.121395 Eh
Thermal correction to Enthalpy 0.122339 Eh
Thermal correction to Gibbs Free Energy 0.073733 Eh
Sum of electronic and zero-point Energies -334.634022 Eh
Sum of electronic and thermal Energies -334.624532 Eh
Sum of electronic and thermal Enthalpies -334.623588 Eh
Sum of electronic and thermal Free Energies -334.672194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3086 -0.5358 0.0019 2.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2240 -68.4078 -82.2031 -0.3466 -0.0166 0.0702

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