GENERAL INFO

Title: 000086867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -182.537228466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.0072 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5357 -50.5961 -56.8230 -3.5136 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -182.537228162 Eh
Zero-point correction 0.086968 Eh
Thermal correction to Energy 0.095049 Eh
Thermal correction to Enthalpy 0.095993 Eh
Thermal correction to Gibbs Free Energy 0.052371 Eh
Sum of electronic and zero-point Energies -182.450260 Eh
Sum of electronic and thermal Energies -182.442179 Eh
Sum of electronic and thermal Enthalpies -182.441235 Eh
Sum of electronic and thermal Free Energies -182.484857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0072 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9858 -49.1463 -56.8234 -0.4339 0.0001 -0.0001

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