GENERAL INFO

Title: /mechanism_and_profile/other BaseH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C8H20N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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

JOB |

Energies

Energy Value Units
SCF Done: -371.538570972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0893 11.8166 40.0373 42.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3017 -19.9672 283.3417 25.0439 81.3172 99.3269

JOB |

Energies

Energy Value Units
SCF Done: -371.538570972 Eh
Zero-point correction 0.280310 Eh
Thermal correction to Energy 0.291857 Eh
Thermal correction to Enthalpy 0.292801 Eh
Thermal correction to Gibbs Free Energy 0.244469 Eh
Sum of electronic and zero-point Energies -371.258261 Eh
Sum of electronic and thermal Energies -371.246714 Eh
Sum of electronic and thermal Enthalpies -371.245770 Eh
Sum of electronic and thermal Free Energies -371.294102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0893 11.8166 40.0373 42.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3017 -19.9672 283.3417 25.0439 81.3172 99.3269

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