GENERAL INFO

Title: 000236701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrO2
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: -701.807948783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5858 2.6263 0.8033 3.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2461 -110.9779 -104.5917 7.4185 -1.4666 -0.7433

JOB |

Energies

Energy Value Units
SCF Done: -701.807994224 Eh
Zero-point correction 0.186399 Eh
Thermal correction to Energy 0.200945 Eh
Thermal correction to Enthalpy 0.201889 Eh
Thermal correction to Gibbs Free Energy 0.141635 Eh
Sum of electronic and zero-point Energies -701.621595 Eh
Sum of electronic and thermal Energies -701.607050 Eh
Sum of electronic and thermal Enthalpies -701.606105 Eh
Sum of electronic and thermal Free Energies -701.666359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5910 -0.2162 -2.7347 3.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1272 -103.9954 -111.8750 -4.9549 -9.5804 -1.0197

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