GENERAL INFO

Title: 000255908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O
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: -729.184090830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2513 -1.8541 -1.7064 2.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5864 -96.4204 -103.8751 -2.8089 -5.7660 5.0744

JOB |

Energies

Energy Value Units
SCF Done: -729.184114305 Eh
Zero-point correction 0.316014 Eh
Thermal correction to Energy 0.332217 Eh
Thermal correction to Enthalpy 0.333161 Eh
Thermal correction to Gibbs Free Energy 0.271927 Eh
Sum of electronic and zero-point Energies -728.868101 Eh
Sum of electronic and thermal Energies -728.851898 Eh
Sum of electronic and thermal Enthalpies -728.850954 Eh
Sum of electronic and thermal Free Energies -728.912187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2597 2.4986 0.2916 2.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1869 -93.8235 -105.9733 6.0818 3.3195 -1.4206

Report data Creative Commons License
This HTML file Creative Commons License