GENERAL INFO

Title: 000258611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8Br2O
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: -258.897255322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7955 1.7689 -1.2783 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6378 -66.6860 -61.4062 -0.5562 -0.9898 -0.6038

JOB |

Energies

Energy Value Units
SCF Done: -258.897251605 Eh
Zero-point correction 0.115255 Eh
Thermal correction to Energy 0.124468 Eh
Thermal correction to Enthalpy 0.125412 Eh
Thermal correction to Gibbs Free Energy 0.078929 Eh
Sum of electronic and zero-point Energies -258.781997 Eh
Sum of electronic and thermal Energies -258.772784 Eh
Sum of electronic and thermal Enthalpies -258.771840 Eh
Sum of electronic and thermal Free Energies -258.818322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3746 -1.7594 1.4698 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3959 -67.9916 -60.4081 -0.1473 0.1619 -0.5389

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