GENERAL INFO

Title: /mechanism_and_profile/other Base
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53414
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: -371.063738232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7670 -0.2150 -0.4947 0.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1106 -60.2215 -68.0982 -2.7523 -8.6620 -3.3164

JOB |

Energies

Energy Value Units
SCF Done: -371.063738232 Eh
Zero-point correction 0.263837 Eh
Thermal correction to Energy 0.275391 Eh
Thermal correction to Enthalpy 0.276335 Eh
Thermal correction to Gibbs Free Energy 0.228011 Eh
Sum of electronic and zero-point Energies -370.799902 Eh
Sum of electronic and thermal Energies -370.788347 Eh
Sum of electronic and thermal Enthalpies -370.787403 Eh
Sum of electronic and thermal Free Energies -370.835727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7670 -0.2150 -0.4947 0.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1106 -60.2215 -68.0982 -2.7523 -8.6620 -3.3164

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