GENERAL INFO

Title: 000169336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 4
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: -1226.15989950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4109 -0.9454 1.6139 3.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5062 -90.4727 -115.0719 -15.5133 7.3002 -3.6867

JOB |

Energies

Energy Value Units
SCF Done: -1226.15980287 Eh
Zero-point correction 0.246994 Eh
Thermal correction to Energy 0.265547 Eh
Thermal correction to Enthalpy 0.266491 Eh
Thermal correction to Gibbs Free Energy 0.196653 Eh
Sum of electronic and zero-point Energies -1225.912809 Eh
Sum of electronic and thermal Energies -1225.894256 Eh
Sum of electronic and thermal Enthalpies -1225.893312 Eh
Sum of electronic and thermal Free Energies -1225.963149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3002 -1.2136 -1.5959 3.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7535 -87.5281 -115.0344 13.1347 7.1938 4.1688

Report data Creative Commons License
This HTML file Creative Commons License