GENERAL INFO

Title: 000278627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Br2O
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: -562.153709422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0075 1.7194 -0.0004 6.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4418 -95.2584 -107.5943 -6.6457 0.0010 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -562.153650602 Eh
Zero-point correction 0.140280 Eh
Thermal correction to Energy 0.152507 Eh
Thermal correction to Enthalpy 0.153451 Eh
Thermal correction to Gibbs Free Energy 0.099579 Eh
Sum of electronic and zero-point Energies -562.013371 Eh
Sum of electronic and thermal Energies -562.001144 Eh
Sum of electronic and thermal Enthalpies -562.000200 Eh
Sum of electronic and thermal Free Energies -562.054071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5750 2.8244 -0.0004 6.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5296 -98.3599 -107.5942 -5.1067 0.0001 -0.0008

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