GENERAL INFO

Title: 000220379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Br2
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: -373.983769302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8808 1.4973 -0.8311 2.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8817 -77.6104 -84.8303 4.4577 -4.3112 2.6670

JOB |

Energies

Energy Value Units
SCF Done: -373.983782600 Eh
Zero-point correction 0.139864 Eh
Thermal correction to Energy 0.150377 Eh
Thermal correction to Enthalpy 0.151321 Eh
Thermal correction to Gibbs Free Energy 0.100246 Eh
Sum of electronic and zero-point Energies -373.843919 Eh
Sum of electronic and thermal Energies -373.833406 Eh
Sum of electronic and thermal Enthalpies -373.832462 Eh
Sum of electronic and thermal Free Energies -373.883537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9964 -1.1526 1.0759 2.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5987 -84.9609 -75.9327 3.1246 -1.0906 -0.0586

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