GENERAL INFO

Title: 000186721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 2 O 1
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: -486.028066949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4727 1.9619 0.0003 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5394 -84.2958 -98.6332 11.1280 0.0018 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -486.028114165 Eh
Zero-point correction 0.127971 Eh
Thermal correction to Energy 0.139308 Eh
Thermal correction to Enthalpy 0.140253 Eh
Thermal correction to Gibbs Free Energy 0.088496 Eh
Sum of electronic and zero-point Energies -485.900144 Eh
Sum of electronic and thermal Energies -485.888806 Eh
Sum of electronic and thermal Enthalpies -485.887862 Eh
Sum of electronic and thermal Free Energies -485.939618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3500 2.4276 -0.0003 2.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8008 -72.6762 -98.6334 -6.2397 0.0004 -0.0037

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