GENERAL INFO

Title: 000076701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -248.565429330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1873 -94.0697 -94.0698 -0.0055 0.0281 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.565287446 Eh
Zero-point correction 0.120114 Eh
Thermal correction to Energy 0.131931 Eh
Thermal correction to Enthalpy 0.132875 Eh
Thermal correction to Gibbs Free Energy 0.077044 Eh
Sum of electronic and zero-point Energies -248.445173 Eh
Sum of electronic and thermal Energies -248.433357 Eh
Sum of electronic and thermal Enthalpies -248.432413 Eh
Sum of electronic and thermal Free Energies -248.488243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1893 -94.0714 -94.0713 0.0004 -0.0004 0.0000

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