GENERAL INFO

Title: /Common_species Et3N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19467
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C6H15N
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -292.038515828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.7038 0.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9914 -45.9950 -49.0234 0.0006 -0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -292.038515828 Eh
Zero-point correction 0.206295 Eh
Thermal correction to Energy 0.215701 Eh
Thermal correction to Enthalpy 0.216645 Eh
Thermal correction to Gibbs Free Energy 0.172371 Eh
Sum of electronic and zero-point Energies -291.832220 Eh
Sum of electronic and thermal Energies -291.822815 Eh
Sum of electronic and thermal Enthalpies -291.821871 Eh
Sum of electronic and thermal Free Energies -291.866145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.7038 0.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9914 -45.9950 -49.0234 0.0006 -0.0001 -0.0019

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