GENERAL INFO

Title: 000219573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7Br3O
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: -309.718971782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4233 1.5249 -2.0013 3.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7655 -81.5565 -84.9383 -4.4287 -1.9709 -1.3762

JOB |

Energies

Energy Value Units
SCF Done: -309.718977062 Eh
Zero-point correction 0.108858 Eh
Thermal correction to Energy 0.120563 Eh
Thermal correction to Enthalpy 0.121507 Eh
Thermal correction to Gibbs Free Energy 0.067761 Eh
Sum of electronic and zero-point Energies -309.610119 Eh
Sum of electronic and thermal Energies -309.598414 Eh
Sum of electronic and thermal Enthalpies -309.597470 Eh
Sum of electronic and thermal Free Energies -309.651216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9018 2.4682 -1.5801 3.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7413 -77.0825 -85.9995 -4.9628 -2.8521 0.5562

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