GENERAL INFO

Title: 000282260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191390
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: -558.576641287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1652 -2.4863 0.0000 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5004 -79.8706 -74.5096 -10.4722 -0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -558.576500554 Eh
Zero-point correction 0.262208 Eh
Thermal correction to Energy 0.273068 Eh
Thermal correction to Enthalpy 0.274012 Eh
Thermal correction to Gibbs Free Energy 0.226697 Eh
Sum of electronic and zero-point Energies -558.314292 Eh
Sum of electronic and thermal Energies -558.303432 Eh
Sum of electronic and thermal Enthalpies -558.302488 Eh
Sum of electronic and thermal Free Energies -558.349804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2854 2.3763 0.0000 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6233 -78.8480 -74.5109 9.9449 0.0006 -0.0004

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