GENERAL INFO

Title: 000206108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.387866697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2649 1.9204 0.5074 2.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0776 -99.7338 -101.5760 8.7070 3.7645 -4.0270

JOB |

Energies

Energy Value Units
SCF Done: -730.387880801 Eh
Zero-point correction 0.339190 Eh
Thermal correction to Energy 0.355783 Eh
Thermal correction to Enthalpy 0.356727 Eh
Thermal correction to Gibbs Free Energy 0.292199 Eh
Sum of electronic and zero-point Energies -730.048691 Eh
Sum of electronic and thermal Energies -730.032098 Eh
Sum of electronic and thermal Enthalpies -730.031154 Eh
Sum of electronic and thermal Free Energies -730.095682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2719 1.9203 0.4902 2.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7239 -99.9184 -101.4743 8.4796 3.5281 -3.9244

Report data Creative Commons License
This HTML file Creative Commons License