GENERAL INFO

Title: 000296674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2O
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: -719.153689796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8075 4.0916 -0.9934 5.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6909 -131.9714 -126.5813 4.6236 7.3521 0.4634

JOB |

Energies

Energy Value Units
SCF Done: -719.153698258 Eh
Zero-point correction 0.250287 Eh
Thermal correction to Energy 0.268094 Eh
Thermal correction to Enthalpy 0.269038 Eh
Thermal correction to Gibbs Free Energy 0.199956 Eh
Sum of electronic and zero-point Energies -718.903411 Eh
Sum of electronic and thermal Energies -718.885604 Eh
Sum of electronic and thermal Enthalpies -718.884660 Eh
Sum of electronic and thermal Free Energies -718.953742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3115 3.0592 -2.0686 5.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9389 -124.5095 -126.3382 2.9295 7.4079 2.0562

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