GENERAL INFO

Title: t12´_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 64 H 52 O 3 P 2 Pd 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3504.75359055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8151 11.9064 2.5137 13.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.4976 -432.4378 -359.2338 -18.2364 6.5636 6.3943

JOB |

Energies

Energy Value Units
SCF Done: -3504.75359055 Eh
Zero-point correction 0.952693 Eh
Thermal correction to Energy 1.014872 Eh
Thermal correction to Enthalpy 1.015816 Eh
Thermal correction to Gibbs Free Energy 0.853045 Eh
Sum of electronic and zero-point Energies -3503.800897 Eh
Sum of electronic and thermal Energies -3503.738718 Eh
Sum of electronic and thermal Enthalpies -3503.737774 Eh
Sum of electronic and thermal Free Energies -3503.900545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8151 11.9064 2.5137 13.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.4976 -432.4378 -359.2337 -18.2364 6.5636 6.3943

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