GENERAL INFO

Title: t_12´-8´
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 56 H 48 O 3 P 2 Pd 1
Calculation type: Geometry optimization TS
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: -3197.68116651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0787 17.7011 -3.1348 18.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.6386 -412.5805 -322.4992 31.5387 -0.9443 -1.8060

JOB |

Energies

Energy Value Units
SCF Done: -3197.68116651 Eh
Zero-point correction 0.857675 Eh
Thermal correction to Energy 0.913631 Eh
Thermal correction to Enthalpy 0.914575 Eh
Thermal correction to Gibbs Free Energy 0.765934 Eh
Sum of electronic and zero-point Energies -3196.823491 Eh
Sum of electronic and thermal Energies -3196.767535 Eh
Sum of electronic and thermal Enthalpies -3196.766591 Eh
Sum of electronic and thermal Free Energies -3196.915232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0786 17.7011 -3.1349 18.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.6385 -412.5803 -322.4993 31.5385 -0.9443 -1.8058

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