GENERAL INFO

Title: 000263827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15BrO
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: -820.535594063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5072 -0.9954 0.6049 1.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3634 -119.5207 -130.8348 6.8689 1.1709 -3.6689

JOB |

Energies

Energy Value Units
SCF Done: -820.535664966 Eh
Zero-point correction 0.278941 Eh
Thermal correction to Energy 0.297023 Eh
Thermal correction to Enthalpy 0.297967 Eh
Thermal correction to Gibbs Free Energy 0.228662 Eh
Sum of electronic and zero-point Energies -820.256724 Eh
Sum of electronic and thermal Energies -820.238642 Eh
Sum of electronic and thermal Enthalpies -820.237698 Eh
Sum of electronic and thermal Free Energies -820.307003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5341 -0.8419 0.7876 1.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7957 -120.3033 -129.1714 4.3339 0.5756 -5.3403

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