GENERAL INFO

Title: 000055596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 2 O 3
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: -1116.19324887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0368 0.1081 -0.5959 5.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9263 -144.9339 -143.6126 6.2117 7.1871 7.6735

JOB |

Energies

Energy Value Units
SCF Done: -1116.19326885 Eh
Zero-point correction 0.509446 Eh
Thermal correction to Energy 0.537971 Eh
Thermal correction to Enthalpy 0.538916 Eh
Thermal correction to Gibbs Free Energy 0.447252 Eh
Sum of electronic and zero-point Energies -1115.683823 Eh
Sum of electronic and thermal Energies -1115.655297 Eh
Sum of electronic and thermal Enthalpies -1115.654353 Eh
Sum of electronic and thermal Free Energies -1115.746017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9065 0.3631 1.2333 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0180 -144.3043 -146.9049 -8.8836 -5.5673 5.8991

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