GENERAL INFO

Title: 000264277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.542282174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4156 -0.0268 1.1651 1.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0529 -122.4119 -110.6054 3.0897 5.1732 -5.6340

JOB |

Energies

Energy Value Units
SCF Done: -805.542280025 Eh
Zero-point correction 0.337825 Eh
Thermal correction to Energy 0.358267 Eh
Thermal correction to Enthalpy 0.359211 Eh
Thermal correction to Gibbs Free Energy 0.288339 Eh
Sum of electronic and zero-point Energies -805.204455 Eh
Sum of electronic and thermal Energies -805.184013 Eh
Sum of electronic and thermal Enthalpies -805.183069 Eh
Sum of electronic and thermal Free Energies -805.253941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4515 0.0046 1.1521 1.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2534 -122.7456 -109.9333 2.4885 5.8782 -5.5090

Report data Creative Commons License
This HTML file Creative Commons License