GENERAL INFO

Title: 000207648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123434
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: -1038.45047774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8648 2.0914 3.6219 4.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0518 -152.7251 -146.4845 13.3919 1.3936 -2.0889

JOB |

Energies

Energy Value Units
SCF Done: -1038.45050253 Eh
Zero-point correction 0.451093 Eh
Thermal correction to Energy 0.475045 Eh
Thermal correction to Enthalpy 0.475989 Eh
Thermal correction to Gibbs Free Energy 0.393473 Eh
Sum of electronic and zero-point Energies -1037.999409 Eh
Sum of electronic and thermal Energies -1037.975457 Eh
Sum of electronic and thermal Enthalpies -1037.974513 Eh
Sum of electronic and thermal Free Energies -1038.057029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6507 3.3904 -2.5143 4.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6576 -156.3094 -147.5849 -11.1096 -3.2231 -2.0387

Report data Creative Commons License
This HTML file Creative Commons License