GENERAL INFO

Title: /main azapent_onamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308499
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mayer, Péter
Formula: C11H16N3
Calculation type: Geometry optimization Minimum
Method(s): RM11
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -592.559245831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2648 -3.3453 0.2721 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4782 -63.1983 -81.0861 7.0806 -1.9907 -0.1319

JOB |

Energies

Energy Value Units
SCF Done: -592.559245831 Eh
Zero-point correction 0.258651 Eh
Thermal correction to Energy 0.272828 Eh
Thermal correction to Enthalpy 0.273773 Eh
Thermal correction to Gibbs Free Energy 0.217364 Eh
Sum of electronic and zero-point Energies -592.300595 Eh
Sum of electronic and thermal Energies -592.286418 Eh
Sum of electronic and thermal Enthalpies -592.285473 Eh
Sum of electronic and thermal Free Energies -592.341882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2648 -3.3453 0.2721 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4782 -63.1983 -81.0861 7.0806 -1.9907 -0.1319

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