GENERAL INFO

Title: 000184756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -921.860416342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7774 0.5765 -2.9005 5.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9850 -118.4802 -137.1295 0.5623 2.9028 -1.4089

JOB |

Energies

Energy Value Units
SCF Done: -921.860394507 Eh
Zero-point correction 0.391758 Eh
Thermal correction to Energy 0.410592 Eh
Thermal correction to Enthalpy 0.411536 Eh
Thermal correction to Gibbs Free Energy 0.346081 Eh
Sum of electronic and zero-point Energies -921.468637 Eh
Sum of electronic and thermal Energies -921.449803 Eh
Sum of electronic and thermal Enthalpies -921.448859 Eh
Sum of electronic and thermal Free Energies -921.514313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8251 -0.7820 -2.7704 5.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1771 -118.5190 -137.3422 0.9003 -2.0781 1.6841

Report data Creative Commons License
This HTML file Creative Commons License