GENERAL INFO

Title: TMPH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103153
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C9H19N
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 UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -409.199248635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 0.5144 -0.7631 0.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0746 -63.8692 -67.1318 -0.0278 -0.1404 1.4551

JOB |

Energies

Energy Value Units
SCF Done: -409.199248635 Eh
Zero-point correction 0.271765 Eh
Thermal correction to Energy 0.282795 Eh
Thermal correction to Enthalpy 0.283740 Eh
Thermal correction to Gibbs Free Energy 0.236960 Eh
Sum of electronic and zero-point Energies -408.927483 Eh
Sum of electronic and thermal Energies -408.916453 Eh
Sum of electronic and thermal Enthalpies -408.915509 Eh
Sum of electronic and thermal Free Energies -408.962289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 0.5144 -0.7631 0.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0746 -63.8692 -67.1318 -0.0278 -0.1404 1.4551

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