GENERAL INFO

Title: /Geom_Opt dtbbpy
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79473
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C18H24N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -809.985497833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5904 -0.0000 5.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5012 -128.9365 -122.6482 0.0000 -1.6227 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -809.985497833 Eh
Zero-point correction 0.384882 Eh
Thermal correction to Energy 0.404563 Eh
Thermal correction to Enthalpy 0.405508 Eh
Thermal correction to Gibbs Free Energy 0.336787 Eh
Sum of electronic and zero-point Energies -809.600616 Eh
Sum of electronic and thermal Energies -809.580934 Eh
Sum of electronic and thermal Enthalpies -809.579990 Eh
Sum of electronic and thermal Free Energies -809.648711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5904 -0.0000 5.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5012 -128.9365 -122.6481 0.0000 -1.6227 0.0000

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