GENERAL INFO

Title: 000239414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br2O
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: -716.782332918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5399 2.5017 -0.0200 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2853 -118.6524 -133.1104 22.9975 -0.0988 0.2755

JOB |

Energies

Energy Value Units
SCF Done: -716.782364664 Eh
Zero-point correction 0.208195 Eh
Thermal correction to Energy 0.224288 Eh
Thermal correction to Enthalpy 0.225232 Eh
Thermal correction to Gibbs Free Energy 0.161227 Eh
Sum of electronic and zero-point Energies -716.574170 Eh
Sum of electronic and thermal Energies -716.558077 Eh
Sum of electronic and thermal Enthalpies -716.557133 Eh
Sum of electronic and thermal Free Energies -716.621137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9328 -2.0260 0.0019 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5021 -112.7188 -133.1119 -18.1811 0.0070 0.0010

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