GENERAL INFO

Title: 000246134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO2
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: -1154.39087992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9701 1.0281 -0.6775 2.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3700 -109.3146 -105.9755 -6.2121 3.5628 2.9490

JOB |

Energies

Energy Value Units
SCF Done: -1154.39103670 Eh
Zero-point correction 0.297543 Eh
Thermal correction to Energy 0.314871 Eh
Thermal correction to Enthalpy 0.315815 Eh
Thermal correction to Gibbs Free Energy 0.253545 Eh
Sum of electronic and zero-point Energies -1154.093494 Eh
Sum of electronic and thermal Energies -1154.076165 Eh
Sum of electronic and thermal Enthalpies -1154.075221 Eh
Sum of electronic and thermal Free Energies -1154.137491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8681 -1.3091 -0.4392 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7359 -109.7868 -104.6617 -6.4621 -1.7204 -1.5053

Report data Creative Commons License
This HTML file Creative Commons License