GENERAL INFO

Title: 000229997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.811565110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 0.1844 2.2762 2.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6714 -86.1889 -89.7403 1.5961 3.7717 1.6794

JOB |

Energies

Energy Value Units
SCF Done: -671.811555961 Eh
Zero-point correction 0.267087 Eh
Thermal correction to Energy 0.283406 Eh
Thermal correction to Enthalpy 0.284351 Eh
Thermal correction to Gibbs Free Energy 0.220730 Eh
Sum of electronic and zero-point Energies -671.544469 Eh
Sum of electronic and thermal Energies -671.528150 Eh
Sum of electronic and thermal Enthalpies -671.527205 Eh
Sum of electronic and thermal Free Energies -671.590826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8171 0.0718 2.3885 2.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8698 -86.6284 -88.4304 0.7697 -4.7872 -2.1335

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