GENERAL INFO

Title: 000048096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30742
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: -1038.68859642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2507 0.2550 -3.8493 4.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2685 -143.3072 -137.7916 2.0402 -7.2767 -2.0435

JOB |

Energies

Energy Value Units
SCF Done: -1038.68853866 Eh
Zero-point correction 0.468877 Eh
Thermal correction to Energy 0.492349 Eh
Thermal correction to Enthalpy 0.493293 Eh
Thermal correction to Gibbs Free Energy 0.410943 Eh
Sum of electronic and zero-point Energies -1038.219662 Eh
Sum of electronic and thermal Energies -1038.196190 Eh
Sum of electronic and thermal Enthalpies -1038.195246 Eh
Sum of electronic and thermal Free Energies -1038.277596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3453 -0.0125 -3.8258 4.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3682 -143.3692 -137.4081 0.8190 -6.2009 -1.7863

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