GENERAL INFO

Title: 000129063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 O 3
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: -1245.17950823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0877 -4.2649 -3.1901 6.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0768 -174.0152 -161.8213 5.4386 2.6824 -0.6612

JOB |

Energies

Energy Value Units
SCF Done: -1245.17954201 Eh
Zero-point correction 0.491538 Eh
Thermal correction to Energy 0.521832 Eh
Thermal correction to Enthalpy 0.522776 Eh
Thermal correction to Gibbs Free Energy 0.425480 Eh
Sum of electronic and zero-point Energies -1244.688004 Eh
Sum of electronic and thermal Energies -1244.657710 Eh
Sum of electronic and thermal Enthalpies -1244.656766 Eh
Sum of electronic and thermal Free Energies -1244.754062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5449 4.3071 3.5872 6.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7037 -176.6560 -162.2357 -3.9316 -3.3185 -2.9752

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