GENERAL INFO

Title: 000057779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 O 2
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: -1170.07444004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3640 -0.8793 -4.7545 5.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7512 -158.5431 -159.4605 7.1714 4.3358 -18.4943

JOB |

Energies

Energy Value Units
SCF Done: -1170.07430603 Eh
Zero-point correction 0.491167 Eh
Thermal correction to Energy 0.518100 Eh
Thermal correction to Enthalpy 0.519044 Eh
Thermal correction to Gibbs Free Energy 0.431390 Eh
Sum of electronic and zero-point Energies -1169.583139 Eh
Sum of electronic and thermal Energies -1169.556206 Eh
Sum of electronic and thermal Enthalpies -1169.555262 Eh
Sum of electronic and thermal Free Energies -1169.642916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2567 1.7809 4.5737 5.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4547 -164.4033 -154.6012 -5.1861 -2.2768 -18.5915

Report data Creative Commons License
This HTML file Creative Commons License