GENERAL INFO

Title: 000184255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1115.16131417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7826 -1.3408 -0.6274 3.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8559 -97.0720 -104.7423 2.5828 2.2782 -1.7118

JOB |

Energies

Energy Value Units
SCF Done: -1115.16128590 Eh
Zero-point correction 0.268921 Eh
Thermal correction to Energy 0.285866 Eh
Thermal correction to Enthalpy 0.286810 Eh
Thermal correction to Gibbs Free Energy 0.223131 Eh
Sum of electronic and zero-point Energies -1114.892365 Eh
Sum of electronic and thermal Energies -1114.875420 Eh
Sum of electronic and thermal Enthalpies -1114.874476 Eh
Sum of electronic and thermal Free Energies -1114.938155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8422 -1.1492 -0.7333 3.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1882 -97.1267 -105.0294 3.4902 2.4066 -1.2932

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