GENERAL INFO

Title: 000234687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.13235136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7199 -0.4124 -1.5603 4.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6260 -97.3509 -104.1338 -0.3101 0.8617 -0.8029

JOB |

Energies

Energy Value Units
SCF Done: -1115.13238759 Eh
Zero-point correction 0.270300 Eh
Thermal correction to Energy 0.286163 Eh
Thermal correction to Enthalpy 0.287107 Eh
Thermal correction to Gibbs Free Energy 0.226915 Eh
Sum of electronic and zero-point Energies -1114.862088 Eh
Sum of electronic and thermal Energies -1114.846225 Eh
Sum of electronic and thermal Enthalpies -1114.845281 Eh
Sum of electronic and thermal Free Energies -1114.905473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7299 -0.0655 -1.5825 4.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3871 -97.2474 -104.1488 -0.0483 1.3059 0.3263

Report data Creative Commons License
This HTML file Creative Commons License