GENERAL INFO

Title: 000139442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71359
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: -845.172319239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6622 -1.8443 -0.9121 4.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6581 -63.4965 -60.4937 -5.9673 -1.9899 -1.3567

JOB |

Energies

Energy Value Units
SCF Done: -845.172331982 Eh
Zero-point correction 0.161709 Eh
Thermal correction to Energy 0.172144 Eh
Thermal correction to Enthalpy 0.173088 Eh
Thermal correction to Gibbs Free Energy 0.124227 Eh
Sum of electronic and zero-point Energies -845.010622 Eh
Sum of electronic and thermal Energies -845.000188 Eh
Sum of electronic and thermal Enthalpies -844.999244 Eh
Sum of electronic and thermal Free Energies -845.048105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5931 1.9544 -0.9560 4.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4475 -64.0309 -60.5345 -5.4891 1.6574 1.5212

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