GENERAL INFO

Title: 000021874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14031
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: -923.446850774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3504 0.6217 -0.0002 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3782 -85.0587 -82.0513 3.9095 0.0001 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -923.446841357 Eh
Zero-point correction 0.202555 Eh
Thermal correction to Energy 0.215782 Eh
Thermal correction to Enthalpy 0.216726 Eh
Thermal correction to Gibbs Free Energy 0.162866 Eh
Sum of electronic and zero-point Energies -923.244286 Eh
Sum of electronic and thermal Energies -923.231059 Eh
Sum of electronic and thermal Enthalpies -923.230115 Eh
Sum of electronic and thermal Free Energies -923.283976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4037 -0.3629 0.0008 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6608 -83.8121 -82.0518 -5.6084 -0.0027 -0.0001

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