GENERAL INFO

Title: 000013656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -921.030096408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0633 -1.6548 -0.9108 4.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9752 -71.9751 -79.9428 -5.9403 -5.2115 -4.6923

JOB |

Energies

Energy Value Units
SCF Done: -921.030101795 Eh
Zero-point correction 0.160039 Eh
Thermal correction to Energy 0.170832 Eh
Thermal correction to Enthalpy 0.171776 Eh
Thermal correction to Gibbs Free Energy 0.121295 Eh
Sum of electronic and zero-point Energies -920.870062 Eh
Sum of electronic and thermal Energies -920.859270 Eh
Sum of electronic and thermal Enthalpies -920.858325 Eh
Sum of electronic and thermal Free Energies -920.908807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1545 -0.4007 1.6307 4.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7970 -79.0485 -71.1982 -3.1810 5.5514 2.0484

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