GENERAL INFO

Title: 000040738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -884.196505745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1607 -0.3654 0.1818 3.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4996 -73.0886 -75.1097 7.8276 2.1486 0.6710

JOB |

Energies

Energy Value Units
SCF Done: -884.196517505 Eh
Zero-point correction 0.175293 Eh
Thermal correction to Energy 0.186943 Eh
Thermal correction to Enthalpy 0.187887 Eh
Thermal correction to Gibbs Free Energy 0.137765 Eh
Sum of electronic and zero-point Energies -884.021225 Eh
Sum of electronic and thermal Energies -884.009575 Eh
Sum of electronic and thermal Enthalpies -884.008631 Eh
Sum of electronic and thermal Free Energies -884.058753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0882 -0.7335 -0.2821 3.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3732 -67.6460 -75.0543 -7.3684 -1.7279 1.3914

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