GENERAL INFO

Title: t6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 46 H 38 O 2 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: -2735.73643139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2571 -5.4917 6.0218 8.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.8605 -307.2354 -296.6364 -3.6256 9.8576 15.7415

JOB |

Energies

Energy Value Units
SCF Done: -2735.73643139 Eh
Zero-point correction 0.689834 Eh
Thermal correction to Energy 0.736230 Eh
Thermal correction to Enthalpy 0.737174 Eh
Thermal correction to Gibbs Free Energy 0.607507 Eh
Sum of electronic and zero-point Energies -2735.046598 Eh
Sum of electronic and thermal Energies -2735.000201 Eh
Sum of electronic and thermal Enthalpies -2734.999257 Eh
Sum of electronic and thermal Free Energies -2735.128925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2571 -5.4917 6.0218 8.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.8606 -307.2354 -296.6365 -3.6257 9.8576 15.7415

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