GENERAL INFO

Title: 000023897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -882.878775147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3379 5.2192 0.6645 6.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4105 -117.0807 -117.3601 10.1864 -3.3431 -0.9668

JOB |

Energies

Energy Value Units
SCF Done: -882.878700135 Eh
Zero-point correction 0.376641 Eh
Thermal correction to Energy 0.395750 Eh
Thermal correction to Enthalpy 0.396694 Eh
Thermal correction to Gibbs Free Energy 0.329038 Eh
Sum of electronic and zero-point Energies -882.502059 Eh
Sum of electronic and thermal Energies -882.482950 Eh
Sum of electronic and thermal Enthalpies -882.482006 Eh
Sum of electronic and thermal Free Energies -882.549662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3876 -5.2227 0.2630 6.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9285 -117.4773 -116.9562 -9.8478 4.9464 -0.8972

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