GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Carbonate Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8186
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 32 H 39 Al 1 N 1 O 8
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -2142.21463429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5794 -51.4586 -11.7767 54.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8128 -832.9176 -277.2328 -166.7902 -26.3421 -142.1745

JOB |

Energies

Energy Value Units
SCF Done: -2142.21463429 Eh
Zero-point correction 0.668993 Eh
Thermal correction to Energy 0.710512 Eh
Thermal correction to Enthalpy 0.711456 Eh
Thermal correction to Gibbs Free Energy 0.595901 Eh
Sum of electronic and zero-point Energies -2141.545641 Eh
Sum of electronic and thermal Energies -2141.504122 Eh
Sum of electronic and thermal Enthalpies -2141.503178 Eh
Sum of electronic and thermal Free Energies -2141.618734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5794 -51.4586 -11.7767 54.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8128 -832.9173 -277.2327 -166.7902 -26.3421 -142.1744

Report data Creative Commons License
This HTML file Creative Commons License