GENERAL INFO

Title: 000212929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3
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: -1017.41006979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6227 -0.5291 0.3828 0.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3273 -142.0765 -155.4753 -16.2590 -7.5020 1.9043

JOB |

Energies

Energy Value Units
SCF Done: -1017.41006522 Eh
Zero-point correction 0.439509 Eh
Thermal correction to Energy 0.462854 Eh
Thermal correction to Enthalpy 0.463799 Eh
Thermal correction to Gibbs Free Energy 0.383878 Eh
Sum of electronic and zero-point Energies -1016.970556 Eh
Sum of electronic and thermal Energies -1016.947211 Eh
Sum of electronic and thermal Enthalpies -1016.946267 Eh
Sum of electronic and thermal Free Energies -1017.026187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6368 0.5158 0.3777 0.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2409 -143.0196 -155.4847 -16.1816 7.7051 -1.7824

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