GENERAL INFO

Title: 000215395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N3O
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: -1094.97249619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4882 1.3933 -0.6699 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6934 -155.8008 -156.6186 21.5286 12.5498 2.5372

JOB |

Energies

Energy Value Units
SCF Done: -1094.97239105 Eh
Zero-point correction 0.493785 Eh
Thermal correction to Energy 0.517228 Eh
Thermal correction to Enthalpy 0.518172 Eh
Thermal correction to Gibbs Free Energy 0.436825 Eh
Sum of electronic and zero-point Energies -1094.478606 Eh
Sum of electronic and thermal Energies -1094.455163 Eh
Sum of electronic and thermal Enthalpies -1094.454219 Eh
Sum of electronic and thermal Free Energies -1094.535566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3996 1.4952 0.9691 4.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2108 -157.0402 -156.4035 -22.1569 10.6131 -2.7669

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