GENERAL INFO

Title: 000275568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173648
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: -558.581868080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1453 -1.3258 -3.1362 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9894 -78.6553 -81.8379 1.2171 -5.1574 -0.1548

JOB |

Energies

Energy Value Units
SCF Done: -558.581839806 Eh
Zero-point correction 0.259336 Eh
Thermal correction to Energy 0.272179 Eh
Thermal correction to Enthalpy 0.273123 Eh
Thermal correction to Gibbs Free Energy 0.219015 Eh
Sum of electronic and zero-point Energies -558.322503 Eh
Sum of electronic and thermal Energies -558.309661 Eh
Sum of electronic and thermal Enthalpies -558.308717 Eh
Sum of electronic and thermal Free Energies -558.362825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1915 2.6564 -2.1048 3.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2151 -80.7076 -79.4626 5.0070 0.3091 0.9347

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