GENERAL INFO

Title: 000097828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -884.406604571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4265 1.7069 1.1413 2.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8358 -72.0200 -65.2876 9.8046 4.0681 -0.7120

JOB |

Energies

Energy Value Units
SCF Done: -884.406577536 Eh
Zero-point correction 0.191039 Eh
Thermal correction to Energy 0.202582 Eh
Thermal correction to Enthalpy 0.203526 Eh
Thermal correction to Gibbs Free Energy 0.152647 Eh
Sum of electronic and zero-point Energies -884.215538 Eh
Sum of electronic and thermal Energies -884.203995 Eh
Sum of electronic and thermal Enthalpies -884.203051 Eh
Sum of electronic and thermal Free Energies -884.253930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6326 1.6854 -1.0754 2.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5761 -69.7995 -64.8648 -9.2792 3.1995 -0.4148

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