GENERAL INFO

Title: 000217062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O
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: -734.016194838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1012 0.1039 -2.6834 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7495 -108.9055 -107.3096 -2.8941 -2.1855 1.2565

JOB |

Energies

Energy Value Units
SCF Done: -734.016069933 Eh
Zero-point correction 0.404146 Eh
Thermal correction to Energy 0.424357 Eh
Thermal correction to Enthalpy 0.425302 Eh
Thermal correction to Gibbs Free Energy 0.352336 Eh
Sum of electronic and zero-point Energies -733.611924 Eh
Sum of electronic and thermal Energies -733.591713 Eh
Sum of electronic and thermal Enthalpies -733.590768 Eh
Sum of electronic and thermal Free Energies -733.663734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 0.4920 -2.6047 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9755 -109.6757 -106.5412 0.3269 -3.5727 -0.5288

Report data Creative Commons License
This HTML file Creative Commons License