GENERAL INFO

Title: 000033263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 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: -1093.71075865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2631 1.0107 0.2745 3.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4693 -144.2470 -160.7189 -5.8284 1.6772 -0.2568

JOB |

Energies

Energy Value Units
SCF Done: -1093.71072465 Eh
Zero-point correction 0.461857 Eh
Thermal correction to Energy 0.488359 Eh
Thermal correction to Enthalpy 0.489303 Eh
Thermal correction to Gibbs Free Energy 0.405058 Eh
Sum of electronic and zero-point Energies -1093.248868 Eh
Sum of electronic and thermal Energies -1093.222365 Eh
Sum of electronic and thermal Enthalpies -1093.221421 Eh
Sum of electronic and thermal Free Energies -1093.305667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2496 -1.0432 0.3123 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8196 -144.2311 -160.7582 -5.5682 -1.4161 0.6342

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