GENERAL INFO

Title: 000019028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13142
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: -962.126301015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9942 0.7598 -1.2870 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0518 -137.5868 -135.1633 -10.3060 13.4927 -3.0853

JOB |

Energies

Energy Value Units
SCF Done: -962.126187933 Eh
Zero-point correction 0.426750 Eh
Thermal correction to Energy 0.447971 Eh
Thermal correction to Enthalpy 0.448916 Eh
Thermal correction to Gibbs Free Energy 0.372145 Eh
Sum of electronic and zero-point Energies -961.699438 Eh
Sum of electronic and thermal Energies -961.678217 Eh
Sum of electronic and thermal Enthalpies -961.677272 Eh
Sum of electronic and thermal Free Energies -961.754043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0246 0.1189 -1.4694 1.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2964 -139.4973 -133.8985 -3.2965 16.8629 -1.0333

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