GENERAL INFO

Title: 000261867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168865
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: -1115.13491833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1381 3.7245 2.7930 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3265 -93.6446 -106.9195 -0.4644 3.7837 -8.6232

JOB |

Energies

Energy Value Units
SCF Done: -1115.13487423 Eh
Zero-point correction 0.272132 Eh
Thermal correction to Energy 0.287657 Eh
Thermal correction to Enthalpy 0.288601 Eh
Thermal correction to Gibbs Free Energy 0.229856 Eh
Sum of electronic and zero-point Energies -1114.862742 Eh
Sum of electronic and thermal Energies -1114.847217 Eh
Sum of electronic and thermal Enthalpies -1114.846273 Eh
Sum of electronic and thermal Free Energies -1114.905018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3814 4.1390 -1.9826 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0208 -97.0975 -102.3531 0.0737 3.9363 9.5758

Report data Creative Commons License
This HTML file Creative Commons License