GENERAL INFO

Title: 000231770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Br2O
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: -678.689885386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1641 1.7490 -0.2869 2.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9151 -118.6715 -129.1042 -3.6462 0.8132 -1.7307

JOB |

Energies

Energy Value Units
SCF Done: -678.689869141 Eh
Zero-point correction 0.200244 Eh
Thermal correction to Energy 0.216631 Eh
Thermal correction to Enthalpy 0.217576 Eh
Thermal correction to Gibbs Free Energy 0.150484 Eh
Sum of electronic and zero-point Energies -678.489625 Eh
Sum of electronic and thermal Energies -678.473238 Eh
Sum of electronic and thermal Enthalpies -678.472294 Eh
Sum of electronic and thermal Free Energies -678.539385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1451 -1.7847 0.0012 2.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9082 -120.1003 -129.3806 -4.4264 -0.2312 0.0423

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