GENERAL INFO

Title: t8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8617
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: -3197.69324563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7421 6.6457 14.1903 17.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.7950 -322.3739 -381.0139 5.0064 24.5135 -5.0943

JOB |

Energies

Energy Value Units
SCF Done: -3197.69324563 Eh
Zero-point correction 0.862082 Eh
Thermal correction to Energy 0.918382 Eh
Thermal correction to Enthalpy 0.919326 Eh
Thermal correction to Gibbs Free Energy 0.771156 Eh
Sum of electronic and zero-point Energies -3196.831164 Eh
Sum of electronic and thermal Energies -3196.774864 Eh
Sum of electronic and thermal Enthalpies -3196.773920 Eh
Sum of electronic and thermal Free Energies -3196.922089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7421 6.6457 14.1903 17.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.7950 -322.3737 -381.0138 5.0064 24.5135 -5.0943

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