GENERAL INFO

Title: 000057624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1038.46885942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2236 2.9871 0.9962 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9866 -140.5566 -154.9818 7.6990 -0.3309 -0.8100

JOB |

Energies

Energy Value Units
SCF Done: -1038.46868269 Eh
Zero-point correction 0.452717 Eh
Thermal correction to Energy 0.474942 Eh
Thermal correction to Enthalpy 0.475886 Eh
Thermal correction to Gibbs Free Energy 0.399205 Eh
Sum of electronic and zero-point Energies -1038.015966 Eh
Sum of electronic and thermal Energies -1037.993740 Eh
Sum of electronic and thermal Enthalpies -1037.992796 Eh
Sum of electronic and thermal Free Energies -1038.069478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -3.2282 0.6344 4.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5690 -140.6459 -154.5783 6.6226 1.2997 2.5520

Report data Creative Commons License
This HTML file Creative Commons License