GENERAL INFO

Title: 000288858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br2O2
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: -791.902310243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2452 -5.6566 0.1187 6.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2785 -132.9481 -134.7284 0.7430 -5.3354 -3.9283

JOB |

Energies

Energy Value Units
SCF Done: -791.902321231 Eh
Zero-point correction 0.210963 Eh
Thermal correction to Energy 0.228462 Eh
Thermal correction to Enthalpy 0.229407 Eh
Thermal correction to Gibbs Free Energy 0.162655 Eh
Sum of electronic and zero-point Energies -791.691359 Eh
Sum of electronic and thermal Energies -791.673859 Eh
Sum of electronic and thermal Enthalpies -791.672915 Eh
Sum of electronic and thermal Free Energies -791.739666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0019 4.1850 -0.1225 6.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7889 -125.5140 -134.5652 -1.6327 6.7390 -1.7466

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