GENERAL INFO

Title: 000280953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O2
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: -974.966814132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3295 0.2099 0.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9249 -121.5063 -131.4087 -0.0006 -0.0030 -1.9585

JOB |

Energies

Energy Value Units
SCF Done: -974.966813625 Eh
Zero-point correction 0.371081 Eh
Thermal correction to Energy 0.392921 Eh
Thermal correction to Enthalpy 0.393865 Eh
Thermal correction to Gibbs Free Energy 0.321302 Eh
Sum of electronic and zero-point Energies -974.595733 Eh
Sum of electronic and thermal Energies -974.573892 Eh
Sum of electronic and thermal Enthalpies -974.572948 Eh
Sum of electronic and thermal Free Energies -974.645512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3330 0.2046 0.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9249 -121.4358 -131.4883 0.0001 0.0000 1.7825

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