GENERAL INFO

Title: /dispersion_interaction/pro-R Base_opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C8H19N
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: 0 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: -371.060322384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8416 0.3599 0.1946 0.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8252 -58.0643 -60.3313 -1.1437 1.6678 -0.6767

JOB |

Energies

Energy Value Units
SCF Done: -371.060322384 Eh
Zero-point correction 0.264578 Eh
Thermal correction to Energy 0.275893 Eh
Thermal correction to Enthalpy 0.276837 Eh
Thermal correction to Gibbs Free Energy 0.229306 Eh
Sum of electronic and zero-point Energies -370.795745 Eh
Sum of electronic and thermal Energies -370.784430 Eh
Sum of electronic and thermal Enthalpies -370.783486 Eh
Sum of electronic and thermal Free Energies -370.831016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8416 0.3599 0.1946 0.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8252 -58.0643 -60.3313 -1.1437 1.6678 -0.6767

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