GENERAL INFO

Title: 000262352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br2O
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: -563.336086516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3324 -0.6571 0.0000 4.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3788 -114.6303 -101.8487 -1.4765 -0.0005 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -563.336051799 Eh
Zero-point correction 0.161268 Eh
Thermal correction to Energy 0.173938 Eh
Thermal correction to Enthalpy 0.174882 Eh
Thermal correction to Gibbs Free Energy 0.119765 Eh
Sum of electronic and zero-point Energies -563.174784 Eh
Sum of electronic and thermal Energies -563.162114 Eh
Sum of electronic and thermal Enthalpies -563.161169 Eh
Sum of electronic and thermal Free Energies -563.216287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2627 -1.0193 0.0000 4.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5366 -114.6652 -101.8485 1.4069 -0.0001 0.0067

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