GENERAL INFO

Title: 000223568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2
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: -643.985356882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4986 -2.6550 -0.1332 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1221 -128.8886 -112.2597 -1.8808 4.4680 5.0686

JOB |

Energies

Energy Value Units
SCF Done: -643.985351341 Eh
Zero-point correction 0.245959 Eh
Thermal correction to Energy 0.263396 Eh
Thermal correction to Enthalpy 0.264340 Eh
Thermal correction to Gibbs Free Energy 0.195291 Eh
Sum of electronic and zero-point Energies -643.739392 Eh
Sum of electronic and thermal Energies -643.721955 Eh
Sum of electronic and thermal Enthalpies -643.721011 Eh
Sum of electronic and thermal Free Energies -643.790060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4225 2.6696 0.1050 2.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4798 -125.4725 -111.9549 1.8863 -2.8594 5.0709

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