GENERAL INFO

Title: 000284221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.568893140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4052 0.8779 0.0063 0.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6902 -76.7637 -81.5124 7.7213 0.0408 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -558.568903481 Eh
Zero-point correction 0.255238 Eh
Thermal correction to Energy 0.269973 Eh
Thermal correction to Enthalpy 0.270917 Eh
Thermal correction to Gibbs Free Energy 0.213916 Eh
Sum of electronic and zero-point Energies -558.313666 Eh
Sum of electronic and thermal Energies -558.298931 Eh
Sum of electronic and thermal Enthalpies -558.297987 Eh
Sum of electronic and thermal Free Energies -558.354987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3928 -0.8837 0.0002 0.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5391 -76.9512 -81.5128 7.7144 0.0090 -0.0015

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