GENERAL INFO

Title: 000277505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H16Br2O
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: -1177.03913180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2386 -0.0705 0.0003 2.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7446 -198.4061 -187.5715 0.4353 0.0130 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1177.03909151 Eh
Zero-point correction 0.345162 Eh
Thermal correction to Energy 0.368201 Eh
Thermal correction to Enthalpy 0.369145 Eh
Thermal correction to Gibbs Free Energy 0.289429 Eh
Sum of electronic and zero-point Energies -1176.693929 Eh
Sum of electronic and thermal Energies -1176.670891 Eh
Sum of electronic and thermal Enthalpies -1176.669946 Eh
Sum of electronic and thermal Free Energies -1176.749663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2234 -0.2774 -0.0002 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6924 -198.2933 -187.5685 0.8694 0.0123 0.0089

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