GENERAL INFO

Title: 000185745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -563.316422995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3979 -2.9051 1.2921 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1047 -103.6020 -102.6974 -3.8176 1.9573 -2.3300

JOB |

Energies

Energy Value Units
SCF Done: -563.316465491 Eh
Zero-point correction 0.161150 Eh
Thermal correction to Energy 0.174481 Eh
Thermal correction to Enthalpy 0.175425 Eh
Thermal correction to Gibbs Free Energy 0.117593 Eh
Sum of electronic and zero-point Energies -563.155315 Eh
Sum of electronic and thermal Energies -563.141985 Eh
Sum of electronic and thermal Enthalpies -563.141040 Eh
Sum of electronic and thermal Free Energies -563.198873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8675 2.7621 0.0605 3.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1189 -97.9914 -104.4333 0.2376 -0.1614 2.0845

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