GENERAL INFO

Title: 000095000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 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: -962.078577043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7058 -0.2858 -4.2019 4.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4184 -131.0715 -155.2000 -3.6975 7.3476 2.2874

JOB |

Energies

Energy Value Units
SCF Done: -962.078716719 Eh
Zero-point correction 0.423673 Eh
Thermal correction to Energy 0.445972 Eh
Thermal correction to Enthalpy 0.446916 Eh
Thermal correction to Gibbs Free Energy 0.370722 Eh
Sum of electronic and zero-point Energies -961.655044 Eh
Sum of electronic and thermal Energies -961.632745 Eh
Sum of electronic and thermal Enthalpies -961.631800 Eh
Sum of electronic and thermal Free Energies -961.707995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7332 -0.1794 -4.2027 4.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6638 -130.4857 -154.8271 -2.5825 8.2973 2.2257

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