GENERAL INFO

Title: 000186348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Br 2 O 2
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: -945.357412674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 5.8212 -0.0003 5.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0894 -148.6281 -159.4647 0.0017 -19.4383 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -945.357374712 Eh
Zero-point correction 0.258652 Eh
Thermal correction to Energy 0.278472 Eh
Thermal correction to Enthalpy 0.279416 Eh
Thermal correction to Gibbs Free Energy 0.206905 Eh
Sum of electronic and zero-point Energies -945.098723 Eh
Sum of electronic and thermal Energies -945.078903 Eh
Sum of electronic and thermal Enthalpies -945.077959 Eh
Sum of electronic and thermal Free Energies -945.150470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 5.8216 -0.0002 5.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7587 -136.6054 -157.7969 0.0048 -18.4122 0.0018

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