GENERAL INFO

Title: /cycle I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493201
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C21H14CsCuN2O3
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: -1361.51187845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5513 5.0268 7.5547 13.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0070 -147.6871 -94.2616 10.3887 3.5369 12.9812

JOB |

Energies

Energy Value Units
SCF Done: -1361.51187845 Eh
Zero-point correction 0.300303 Eh
Thermal correction to Energy 0.326201 Eh
Thermal correction to Enthalpy 0.327146 Eh
Thermal correction to Gibbs Free Energy 0.237668 Eh
Sum of electronic and zero-point Energies -1361.211575 Eh
Sum of electronic and thermal Energies -1361.185677 Eh
Sum of electronic and thermal Enthalpies -1361.184733 Eh
Sum of electronic and thermal Free Energies -1361.274211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5513 5.0268 7.5547 13.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0070 -147.6871 -94.2616 10.3887 3.5369 12.9812

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