GENERAL INFO

Title: /Extra_Calculations/Protonated_Cat/B97D3 B97D3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8362
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 31 Al 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
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: -1569.96779646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1339 0.7000 1.1483 9.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4107 -147.1676 -180.6221 8.7414 -18.6607 -2.2021

JOB |

Energies

Energy Value Units
SCF Done: -1569.96779646 Eh
Zero-point correction 0.512700 Eh
Thermal correction to Energy 0.544108 Eh
Thermal correction to Enthalpy 0.545052 Eh
Thermal correction to Gibbs Free Energy 0.452759 Eh
Sum of electronic and zero-point Energies -1569.455096 Eh
Sum of electronic and thermal Energies -1569.423689 Eh
Sum of electronic and thermal Enthalpies -1569.422745 Eh
Sum of electronic and thermal Free Energies -1569.515037 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1340 0.7000 1.1483 9.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4108 -147.1677 -180.6224 8.7414 -18.6607 -2.2021

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