GENERAL INFO

Title: 000068770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 3 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: -1170.33477904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5666 1.4776 -4.7826 5.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8356 -167.4954 -152.8445 12.1341 5.5305 2.7818

JOB |

Energies

Energy Value Units
SCF Done: -1170.33467239 Eh
Zero-point correction 0.507790 Eh
Thermal correction to Energy 0.535059 Eh
Thermal correction to Enthalpy 0.536003 Eh
Thermal correction to Gibbs Free Energy 0.448080 Eh
Sum of electronic and zero-point Energies -1169.826883 Eh
Sum of electronic and thermal Energies -1169.799613 Eh
Sum of electronic and thermal Enthalpies -1169.798669 Eh
Sum of electronic and thermal Free Energies -1169.886592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4168 2.2331 4.5624 5.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8261 -169.6318 -152.1631 -9.2934 7.2584 -0.9450

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