GENERAL INFO

Title: 000112629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1112.38940258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2006 3.5379 -0.6735 3.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2420 -148.0575 -155.5752 2.0798 3.0710 -2.7562

JOB |

Energies

Energy Value Units
SCF Done: -1112.38940190 Eh
Zero-point correction 0.434170 Eh
Thermal correction to Energy 0.457401 Eh
Thermal correction to Enthalpy 0.458345 Eh
Thermal correction to Gibbs Free Energy 0.381767 Eh
Sum of electronic and zero-point Energies -1111.955232 Eh
Sum of electronic and thermal Energies -1111.932001 Eh
Sum of electronic and thermal Enthalpies -1111.931057 Eh
Sum of electronic and thermal Free Energies -1112.007635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4919 3.3406 1.0138 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9890 -148.2150 -155.4982 -1.1950 2.1086 3.4945

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