GENERAL INFO

Title: 000258280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17BrO2
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: -1011.04107632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4060 1.1074 1.4005 3.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8400 -152.2233 -152.3785 -17.4055 0.8400 -3.5817

JOB |

Energies

Energy Value Units
SCF Done: -1011.04101718 Eh
Zero-point correction 0.321827 Eh
Thermal correction to Energy 0.342905 Eh
Thermal correction to Enthalpy 0.343849 Eh
Thermal correction to Gibbs Free Energy 0.267337 Eh
Sum of electronic and zero-point Energies -1010.719190 Eh
Sum of electronic and thermal Energies -1010.698112 Eh
Sum of electronic and thermal Enthalpies -1010.697168 Eh
Sum of electronic and thermal Free Energies -1010.773680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5262 0.3583 1.4900 3.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7338 -143.8067 -152.1872 -17.3770 2.0113 -3.7719

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