GENERAL INFO

Title: 000244771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.72152627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9668 -2.2203 0.0416 3.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0906 -111.3216 -101.4986 10.3586 -0.0196 0.1530

JOB |

Energies

Energy Value Units
SCF Done: -1113.72151154 Eh
Zero-point correction 0.233415 Eh
Thermal correction to Energy 0.248650 Eh
Thermal correction to Enthalpy 0.249595 Eh
Thermal correction to Gibbs Free Energy 0.185470 Eh
Sum of electronic and zero-point Energies -1113.488096 Eh
Sum of electronic and thermal Energies -1113.472861 Eh
Sum of electronic and thermal Enthalpies -1113.471917 Eh
Sum of electronic and thermal Free Energies -1113.536042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8571 2.3602 -0.0179 3.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4188 -110.6993 -101.4961 -11.2472 -0.0766 0.0523

Report data Creative Commons License
This HTML file Creative Commons License