GENERAL INFO

Title: 000028232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 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: -1114.79794889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7714 -1.4576 -2.4374 3.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3959 -146.1464 -159.1749 -12.2028 -7.3045 2.3461

JOB |

Energies

Energy Value Units
SCF Done: -1114.79790652 Eh
Zero-point correction 0.472080 Eh
Thermal correction to Energy 0.500196 Eh
Thermal correction to Enthalpy 0.501141 Eh
Thermal correction to Gibbs Free Energy 0.407597 Eh
Sum of electronic and zero-point Energies -1114.325827 Eh
Sum of electronic and thermal Energies -1114.297710 Eh
Sum of electronic and thermal Enthalpies -1114.296766 Eh
Sum of electronic and thermal Free Energies -1114.390310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7888 -1.3019 -2.5115 3.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0254 -146.6691 -158.7868 -11.4658 -7.3352 3.0368

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