GENERAL INFO

Title: 000055756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1111.19229763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5367 -1.5341 0.3141 4.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3462 -134.1297 -151.4339 -4.0553 0.2487 -1.9054

JOB |

Energies

Energy Value Units
SCF Done: -1111.19233041 Eh
Zero-point correction 0.406810 Eh
Thermal correction to Energy 0.431890 Eh
Thermal correction to Enthalpy 0.432834 Eh
Thermal correction to Gibbs Free Energy 0.346560 Eh
Sum of electronic and zero-point Energies -1110.785520 Eh
Sum of electronic and thermal Energies -1110.760441 Eh
Sum of electronic and thermal Enthalpies -1110.759497 Eh
Sum of electronic and thermal Free Energies -1110.845771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7387 -0.6939 0.3011 4.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3795 -135.9550 -151.6570 -8.2088 -0.2541 -0.6739

Report data Creative Commons License
This HTML file Creative Commons License