GENERAL INFO

Title: 000068526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 O 1
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: -398.325832633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6903 2.5230 1.4274 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0094 -62.7604 -71.3175 7.0868 6.7923 -0.1245

JOB |

Energies

Energy Value Units
SCF Done: -398.325847519 Eh
Zero-point correction 0.148841 Eh
Thermal correction to Energy 0.158350 Eh
Thermal correction to Enthalpy 0.159294 Eh
Thermal correction to Gibbs Free Energy 0.111489 Eh
Sum of electronic and zero-point Energies -398.177007 Eh
Sum of electronic and thermal Energies -398.167498 Eh
Sum of electronic and thermal Enthalpies -398.166554 Eh
Sum of electronic and thermal Free Energies -398.214359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0449 2.6799 0.7784 2.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0822 -60.9371 -69.9280 4.4535 4.3400 -0.4696

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