GENERAL INFO

Title: 000222384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24ClNO
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: -1060.81692500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2028 5.5703 -1.8668 6.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8705 -121.8512 -101.1932 2.9489 -0.3221 5.2650

JOB |

Energies

Energy Value Units
SCF Done: -1060.81691982 Eh
Zero-point correction 0.342323 Eh
Thermal correction to Energy 0.362035 Eh
Thermal correction to Enthalpy 0.362979 Eh
Thermal correction to Gibbs Free Energy 0.289554 Eh
Sum of electronic and zero-point Energies -1060.474597 Eh
Sum of electronic and thermal Energies -1060.454885 Eh
Sum of electronic and thermal Enthalpies -1060.453941 Eh
Sum of electronic and thermal Free Energies -1060.527366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7946 -5.7064 1.8932 6.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9318 -119.4546 -101.2767 -1.3465 0.1547 4.9843

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