GENERAL INFO

Title: /reactants R-CCPh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493175
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C18H17NO
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -826.134753501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1564 1.9062 -3.5741 4.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4845 -107.0060 -100.9727 1.0359 -7.2849 -4.5991

JOB |

Energies

Energy Value Units
SCF Done: -826.134753501 Eh
Zero-point correction 0.304649 Eh
Thermal correction to Energy 0.322742 Eh
Thermal correction to Enthalpy 0.323687 Eh
Thermal correction to Gibbs Free Energy 0.256029 Eh
Sum of electronic and zero-point Energies -825.830104 Eh
Sum of electronic and thermal Energies -825.812011 Eh
Sum of electronic and thermal Enthalpies -825.811067 Eh
Sum of electronic and thermal Free Energies -825.878724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1564 1.9062 -3.5741 4.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4845 -107.0060 -100.9728 1.0359 -7.2849 -4.5991

Report data Creative Commons License
This HTML file Creative Commons License