GENERAL INFO

Title: 000283097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13BrO
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: -819.363876311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3254 -0.4922 -1.2339 1.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3825 -126.2837 -131.1015 18.4993 -5.3184 -1.5045

JOB |

Energies

Energy Value Units
SCF Done: -819.363902046 Eh
Zero-point correction 0.258105 Eh
Thermal correction to Energy 0.274829 Eh
Thermal correction to Enthalpy 0.275773 Eh
Thermal correction to Gibbs Free Energy 0.211920 Eh
Sum of electronic and zero-point Energies -819.105797 Eh
Sum of electronic and thermal Energies -819.089073 Eh
Sum of electronic and thermal Enthalpies -819.088129 Eh
Sum of electronic and thermal Free Energies -819.151982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3327 -0.0039 1.3262 1.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8160 -121.0075 -131.7806 -19.7905 -0.5001 1.1051

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