GENERAL INFO

Title: 000123252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -845.177548236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8881 -1.5813 0.8036 2.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2646 -59.2775 -66.7596 3.9504 -0.2277 -2.7876

JOB |

Energies

Energy Value Units
SCF Done: -845.177502357 Eh
Zero-point correction 0.162174 Eh
Thermal correction to Energy 0.172543 Eh
Thermal correction to Enthalpy 0.173488 Eh
Thermal correction to Gibbs Free Energy 0.125588 Eh
Sum of electronic and zero-point Energies -845.015329 Eh
Sum of electronic and thermal Energies -845.004959 Eh
Sum of electronic and thermal Enthalpies -845.004015 Eh
Sum of electronic and thermal Free Energies -845.051914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 -0.6104 1.8509 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5542 -66.9161 -60.8028 0.6623 -3.4868 -2.4082

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