GENERAL INFO

Title: 000065709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1167.68995916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6405 -1.1615 3.5858 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2960 -155.0304 -159.0466 3.2159 -3.5368 -1.4246

JOB |

Energies

Energy Value Units
SCF Done: -1167.68991338 Eh
Zero-point correction 0.447375 Eh
Thermal correction to Energy 0.473748 Eh
Thermal correction to Enthalpy 0.474692 Eh
Thermal correction to Gibbs Free Energy 0.386137 Eh
Sum of electronic and zero-point Energies -1167.242539 Eh
Sum of electronic and thermal Energies -1167.216166 Eh
Sum of electronic and thermal Enthalpies -1167.215221 Eh
Sum of electronic and thermal Free Energies -1167.303776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8975 1.3929 3.3708 4.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2720 -154.4037 -159.0003 3.4678 4.9291 1.7718

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