GENERAL INFO

Title: IM6O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472134
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C56H50Cs2NO4P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - 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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3365.76238329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6440 -9.2014 -12.2704 15.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.7518 -322.5426 -353.0184 -17.7855 41.8642 19.6480

JOB |

Energies

Energy Value Units
SCF Done: -3365.76238329 Eh
Zero-point correction 0.920901 Eh
Thermal correction to Energy 0.984395 Eh
Thermal correction to Enthalpy 0.985339 Eh
Thermal correction to Gibbs Free Energy 0.811471 Eh
Sum of electronic and zero-point Energies -3364.841482 Eh
Sum of electronic and thermal Energies -3364.777989 Eh
Sum of electronic and thermal Enthalpies -3364.777045 Eh
Sum of electronic and thermal Free Energies -3364.950913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6440 -9.2013 -12.2704 15.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.7517 -322.5426 -353.0184 -17.7855 41.8642 19.6480

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