GENERAL INFO

Title: 000284186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180143
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: -558.587006205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9278 -0.2340 -0.6192 2.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5452 -79.1721 -79.4231 0.4952 2.5751 -3.4671

JOB |

Energies

Energy Value Units
SCF Done: -558.587003265 Eh
Zero-point correction 0.256265 Eh
Thermal correction to Energy 0.270717 Eh
Thermal correction to Enthalpy 0.271662 Eh
Thermal correction to Gibbs Free Energy 0.215196 Eh
Sum of electronic and zero-point Energies -558.330738 Eh
Sum of electronic and thermal Energies -558.316286 Eh
Sum of electronic and thermal Enthalpies -558.315342 Eh
Sum of electronic and thermal Free Energies -558.371807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9472 0.0171 -0.6028 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1167 -76.6750 -82.1662 -0.4749 -1.9460 2.1807

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