GENERAL INFO

Title: 000015274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 O 1
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: -770.035166930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5855 -0.8704 -0.1852 2.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2441 -61.7455 -55.0726 -1.3424 0.4489 -1.7294

JOB |

Energies

Energy Value Units
SCF Done: -770.035201545 Eh
Zero-point correction 0.162027 Eh
Thermal correction to Energy 0.170103 Eh
Thermal correction to Enthalpy 0.171048 Eh
Thermal correction to Gibbs Free Energy 0.129391 Eh
Sum of electronic and zero-point Energies -769.873175 Eh
Sum of electronic and thermal Energies -769.865098 Eh
Sum of electronic and thermal Enthalpies -769.864154 Eh
Sum of electronic and thermal Free Energies -769.905810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2962 -1.4668 -0.2292 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6491 -61.0561 -55.0821 -2.5894 0.0448 -1.7841

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