GENERAL INFO

Title: 000047982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1041.95516496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2981 0.4460 0.2458 0.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2969 -143.0976 -153.4646 6.5324 2.1218 4.8344

JOB |

Energies

Energy Value Units
SCF Done: -1041.95512254 Eh
Zero-point correction 0.514639 Eh
Thermal correction to Energy 0.541592 Eh
Thermal correction to Enthalpy 0.542537 Eh
Thermal correction to Gibbs Free Energy 0.453635 Eh
Sum of electronic and zero-point Energies -1041.440484 Eh
Sum of electronic and thermal Energies -1041.413530 Eh
Sum of electronic and thermal Enthalpies -1041.412586 Eh
Sum of electronic and thermal Free Energies -1041.501487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 0.4631 -0.1483 0.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1469 -142.6919 -154.9436 -6.9821 0.7896 -2.3037

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