GENERAL INFO

Title: 000013499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 1
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: -805.298031754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0506 3.2311 1.2013 3.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2659 -114.5998 -114.0703 -2.7457 -1.9616 3.7448

JOB |

Energies

Energy Value Units
SCF Done: -805.297987665 Eh
Zero-point correction 0.327785 Eh
Thermal correction to Energy 0.344892 Eh
Thermal correction to Enthalpy 0.345836 Eh
Thermal correction to Gibbs Free Energy 0.278762 Eh
Sum of electronic and zero-point Energies -804.970203 Eh
Sum of electronic and thermal Energies -804.953095 Eh
Sum of electronic and thermal Enthalpies -804.952151 Eh
Sum of electronic and thermal Free Energies -805.019226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0404 3.3614 -0.7769 3.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7405 -111.2892 -117.7517 -4.1638 0.1080 1.9144

Report data Creative Commons License
This HTML file Creative Commons License