GENERAL INFO

Title: 000203034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 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: -937.893901520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 2.1186 1.9747 3.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7786 -123.3383 -128.9221 0.9526 5.0253 6.3139

JOB |

Energies

Energy Value Units
SCF Done: -937.893921494 Eh
Zero-point correction 0.377637 Eh
Thermal correction to Energy 0.397970 Eh
Thermal correction to Enthalpy 0.398914 Eh
Thermal correction to Gibbs Free Energy 0.325116 Eh
Sum of electronic and zero-point Energies -937.516285 Eh
Sum of electronic and thermal Energies -937.495951 Eh
Sum of electronic and thermal Enthalpies -937.495007 Eh
Sum of electronic and thermal Free Energies -937.568806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0466 2.4893 -1.3651 3.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2692 -121.5404 -131.5697 -3.1821 5.0268 -3.7730

Report data Creative Commons License
This HTML file Creative Commons License