GENERAL INFO

Title: 000068853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 5
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: -1126.80194408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3868 1.0876 -1.6002 2.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0210 -169.3288 -162.0737 23.8006 -18.1187 -0.3150

JOB |

Energies

Energy Value Units
SCF Done: -1126.80195851 Eh
Zero-point correction 0.450853 Eh
Thermal correction to Energy 0.476631 Eh
Thermal correction to Enthalpy 0.477575 Eh
Thermal correction to Gibbs Free Energy 0.392399 Eh
Sum of electronic and zero-point Energies -1126.351105 Eh
Sum of electronic and thermal Energies -1126.325327 Eh
Sum of electronic and thermal Enthalpies -1126.324383 Eh
Sum of electronic and thermal Free Energies -1126.409559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2472 1.7176 1.0776 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3703 -166.0002 -162.3816 -29.8203 -8.1892 6.4745

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