GENERAL INFO

Title: 000171523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1 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: -910.871949497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0875 0.1245 -0.2393 2.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1543 -135.2039 -124.1898 -3.2922 3.7946 0.1097

JOB |

Energies

Energy Value Units
SCF Done: -910.871818106 Eh
Zero-point correction 0.499378 Eh
Thermal correction to Energy 0.525763 Eh
Thermal correction to Enthalpy 0.526708 Eh
Thermal correction to Gibbs Free Energy 0.438841 Eh
Sum of electronic and zero-point Energies -910.372440 Eh
Sum of electronic and thermal Energies -910.346055 Eh
Sum of electronic and thermal Enthalpies -910.345111 Eh
Sum of electronic and thermal Free Energies -910.432977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0582 0.3577 -0.2541 2.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9033 -136.1555 -124.2596 -4.7382 3.9630 0.9395

Report data Creative Commons License
This HTML file Creative Commons License