GENERAL INFO

Title: 000118399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 2
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: -1036.63912345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5007 0.0256 0.7408 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4157 -82.3354 -97.5453 0.0568 3.4470 0.0795

JOB |

Energies

Energy Value Units
SCF Done: -1036.63911945 Eh
Zero-point correction 0.212156 Eh
Thermal correction to Energy 0.225706 Eh
Thermal correction to Enthalpy 0.226650 Eh
Thermal correction to Gibbs Free Energy 0.171353 Eh
Sum of electronic and zero-point Energies -1036.426964 Eh
Sum of electronic and thermal Energies -1036.413413 Eh
Sum of electronic and thermal Enthalpies -1036.412469 Eh
Sum of electronic and thermal Free Energies -1036.467767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4801 0.0229 -0.8565 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0708 -82.3367 -97.7220 -0.0389 3.1372 0.1834

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