GENERAL INFO

Title: 000272374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br2O
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: -600.208361442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6431 3.3708 0.0003 4.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1045 -110.1638 -113.6747 6.3044 0.0017 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -600.208329085 Eh
Zero-point correction 0.146025 Eh
Thermal correction to Energy 0.158920 Eh
Thermal correction to Enthalpy 0.159864 Eh
Thermal correction to Gibbs Free Energy 0.104395 Eh
Sum of electronic and zero-point Energies -600.062304 Eh
Sum of electronic and thermal Energies -600.049409 Eh
Sum of electronic and thermal Enthalpies -600.048465 Eh
Sum of electronic and thermal Free Energies -600.103934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4394 -3.5212 0.0003 4.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6262 -110.1775 -113.6744 11.7559 -0.0020 -0.0011

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