GENERAL INFO

Title: 000101025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Br 1 Cl 2 O 3
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: -2045.36279824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 3.1405 -2.4306 4.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5777 -187.5812 -184.1718 14.5641 -4.6341 1.6915

JOB |

Energies

Energy Value Units
SCF Done: -2045.36277191 Eh
Zero-point correction 0.358016 Eh
Thermal correction to Energy 0.384503 Eh
Thermal correction to Enthalpy 0.385447 Eh
Thermal correction to Gibbs Free Energy 0.294711 Eh
Sum of electronic and zero-point Energies -2045.004756 Eh
Sum of electronic and thermal Energies -2044.978269 Eh
Sum of electronic and thermal Enthalpies -2044.977325 Eh
Sum of electronic and thermal Free Energies -2045.068061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7293 -2.7639 -2.6493 4.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7602 -183.1682 -184.1039 8.3892 2.6230 -0.6464

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