GENERAL INFO

Title: BnCH3ClN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59215
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C8H11N
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -825.812654779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 2.0986 -0.2478 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2126 -58.7893 -66.0452 -3.8097 1.7933 1.2236

JOB |

Energies

Energy Value Units
SCF Done: -825.812654779 Eh
Zero-point correction 0.164695 Eh
Thermal correction to Energy 0.173907 Eh
Thermal correction to Enthalpy 0.174851 Eh
Thermal correction to Gibbs Free Energy 0.129457 Eh
Sum of electronic and zero-point Energies -825.647960 Eh
Sum of electronic and thermal Energies -825.638748 Eh
Sum of electronic and thermal Enthalpies -825.637804 Eh
Sum of electronic and thermal Free Energies -825.683197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 2.0986 -0.2478 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2126 -58.7893 -66.0452 -3.8097 1.7933 1.2236

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