GENERAL INFO

Title: t7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8587
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: -3197.67630582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6747 -3.9492 -1.6157 15.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.6816 -343.1326 -345.6980 15.3494 10.2135 -9.9831

JOB |

Energies

Energy Value Units
SCF Done: -3197.67630582 Eh
Zero-point correction 0.859659 Eh
Thermal correction to Energy 0.916983 Eh
Thermal correction to Enthalpy 0.917928 Eh
Thermal correction to Gibbs Free Energy 0.764215 Eh
Sum of electronic and zero-point Energies -3196.816647 Eh
Sum of electronic and thermal Energies -3196.759322 Eh
Sum of electronic and thermal Enthalpies -3196.758378 Eh
Sum of electronic and thermal Free Energies -3196.912090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6747 -3.9491 -1.6157 15.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.6815 -343.1326 -345.6980 15.3493 10.2136 -9.9832

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