GENERAL INFO

Title: t4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8595
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: -2735.71101326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8440 0.9266 5.0455 11.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8274 -271.0149 -291.0894 6.0654 8.4644 -7.7326

JOB |

Energies

Energy Value Units
SCF Done: -2735.71101326 Eh
Zero-point correction 0.691272 Eh
Thermal correction to Energy 0.736653 Eh
Thermal correction to Enthalpy 0.737597 Eh
Thermal correction to Gibbs Free Energy 0.610623 Eh
Sum of electronic and zero-point Energies -2735.019741 Eh
Sum of electronic and thermal Energies -2734.974360 Eh
Sum of electronic and thermal Enthalpies -2734.973416 Eh
Sum of electronic and thermal Free Energies -2735.100390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8440 0.9266 5.0455 11.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8272 -271.0148 -291.0893 6.0654 8.4645 -7.7326

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