GENERAL INFO

Title: 000028278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 2
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: -1038.72181729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6903 0.7407 -2.0373 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2954 -138.8428 -142.9668 -4.3635 -0.2874 3.7567

JOB |

Energies

Energy Value Units
SCF Done: -1038.72170768 Eh
Zero-point correction 0.467687 Eh
Thermal correction to Energy 0.491225 Eh
Thermal correction to Enthalpy 0.492169 Eh
Thermal correction to Gibbs Free Energy 0.414065 Eh
Sum of electronic and zero-point Energies -1038.254021 Eh
Sum of electronic and thermal Energies -1038.230483 Eh
Sum of electronic and thermal Enthalpies -1038.229538 Eh
Sum of electronic and thermal Free Energies -1038.307642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7740 0.1401 2.0945 2.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6742 -142.0112 -143.2705 2.0854 2.1440 3.0795

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