GENERAL INFO

Title: 000268881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2
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: -884.817575533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 2.4411 -1.8168 3.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2059 -113.4657 -135.0771 2.7321 -1.5971 -6.0557

JOB |

Energies

Energy Value Units
SCF Done: -884.817555011 Eh
Zero-point correction 0.389076 Eh
Thermal correction to Energy 0.410342 Eh
Thermal correction to Enthalpy 0.411286 Eh
Thermal correction to Gibbs Free Energy 0.335296 Eh
Sum of electronic and zero-point Energies -884.428479 Eh
Sum of electronic and thermal Energies -884.407213 Eh
Sum of electronic and thermal Enthalpies -884.406269 Eh
Sum of electronic and thermal Free Energies -884.482259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0493 2.8040 1.3372 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7454 -112.9501 -136.6746 -3.5324 -0.4464 0.9018

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