GENERAL INFO

Title: 000286604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.338735947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6032 -2.3717 3.4381 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2679 -104.3113 -111.4862 -7.9087 8.2923 3.3340

JOB |

Energies

Energy Value Units
SCF Done: -788.338808450 Eh
Zero-point correction 0.331643 Eh
Thermal correction to Energy 0.347122 Eh
Thermal correction to Enthalpy 0.348067 Eh
Thermal correction to Gibbs Free Energy 0.289980 Eh
Sum of electronic and zero-point Energies -788.007166 Eh
Sum of electronic and thermal Energies -787.991686 Eh
Sum of electronic and thermal Enthalpies -787.990742 Eh
Sum of electronic and thermal Free Energies -788.048828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0555 2.3279 3.2205 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0905 -106.0853 -112.0754 -7.0415 -6.4737 -4.8027

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