GENERAL INFO

Title: 000222388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129954
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: -1115.14654098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 -0.8899 -3.4658 3.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1623 -104.2007 -105.0033 5.7710 3.3908 -2.3847

JOB |

Energies

Energy Value Units
SCF Done: -1115.14658031 Eh
Zero-point correction 0.270045 Eh
Thermal correction to Energy 0.286956 Eh
Thermal correction to Enthalpy 0.287900 Eh
Thermal correction to Gibbs Free Energy 0.223127 Eh
Sum of electronic and zero-point Energies -1114.876535 Eh
Sum of electronic and thermal Energies -1114.859625 Eh
Sum of electronic and thermal Enthalpies -1114.858681 Eh
Sum of electronic and thermal Free Energies -1114.923453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1219 -3.4385 -0.9960 3.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4729 -102.0276 -105.2001 -5.0763 -5.3962 -2.4503

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