GENERAL INFO

Title: 000288024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Br2O
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: -411.117197615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3265 -2.7140 -0.0426 3.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2066 -68.7684 -86.4738 -0.2471 0.0703 0.0783

JOB |

Energies

Energy Value Units
SCF Done: -411.117206997 Eh
Zero-point correction 0.136669 Eh
Thermal correction to Energy 0.148603 Eh
Thermal correction to Enthalpy 0.149547 Eh
Thermal correction to Gibbs Free Energy 0.097326 Eh
Sum of electronic and zero-point Energies -410.980538 Eh
Sum of electronic and thermal Energies -410.968604 Eh
Sum of electronic and thermal Enthalpies -410.967660 Eh
Sum of electronic and thermal Free Energies -411.019881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2247 2.7619 0.0018 3.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1588 -65.8713 -86.4723 -0.1751 0.0005 0.0025

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