GENERAL INFO

Title: t10´
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 56 H 48 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: -3197.69270090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9731 19.5021 0.3047 23.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.4999 -392.6068 -333.0861 50.2274 1.2573 -7.4360

JOB |

Energies

Energy Value Units
SCF Done: -3197.69270090 Eh
Zero-point correction 0.862519 Eh
Thermal correction to Energy 0.919447 Eh
Thermal correction to Enthalpy 0.920391 Eh
Thermal correction to Gibbs Free Energy 0.768610 Eh
Sum of electronic and zero-point Energies -3196.830182 Eh
Sum of electronic and thermal Energies -3196.773254 Eh
Sum of electronic and thermal Enthalpies -3196.772310 Eh
Sum of electronic and thermal Free Energies -3196.924091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9731 19.5021 0.3047 23.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.4998 -392.6074 -333.0863 50.2275 1.2573 -7.4360

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