GENERAL INFO

Title: 000029382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -923.441941452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2587 -0.3750 -0.6043 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0209 -83.1798 -80.8871 4.6120 -3.8799 -0.5473

JOB |

Energies

Energy Value Units
SCF Done: -923.441931536 Eh
Zero-point correction 0.203836 Eh
Thermal correction to Energy 0.216554 Eh
Thermal correction to Enthalpy 0.217498 Eh
Thermal correction to Gibbs Free Energy 0.163922 Eh
Sum of electronic and zero-point Energies -923.238095 Eh
Sum of electronic and thermal Energies -923.225377 Eh
Sum of electronic and thermal Enthalpies -923.224433 Eh
Sum of electronic and thermal Free Energies -923.278009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2635 -0.1345 0.6743 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2012 -81.6602 -80.9310 -4.8762 3.4601 -1.1556

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