GENERAL INFO

Title: 000255091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O
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: -1038.43569279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6193 -2.5091 2.1314 4.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2319 -135.3267 -152.4361 -0.5396 -1.6990 1.6441

JOB |

Energies

Energy Value Units
SCF Done: -1038.43560333 Eh
Zero-point correction 0.450279 Eh
Thermal correction to Energy 0.474164 Eh
Thermal correction to Enthalpy 0.475108 Eh
Thermal correction to Gibbs Free Energy 0.394692 Eh
Sum of electronic and zero-point Energies -1037.985324 Eh
Sum of electronic and thermal Energies -1037.961439 Eh
Sum of electronic and thermal Enthalpies -1037.960495 Eh
Sum of electronic and thermal Free Energies -1038.040911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2511 2.8241 -2.1586 4.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5249 -134.6336 -151.7917 -0.2730 3.1467 2.1494

Report data Creative Commons License
This HTML file Creative Commons License