GENERAL INFO

Title: t19
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 48 H 42 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: -2814.26664743 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2546 12.0851 7.1817 18.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.6629 -330.9513 -308.1917 -36.6544 -28.0121 -21.7284

JOB |

Energies

Energy Value Units
SCF Done: -2814.26664743 Eh
Zero-point correction 0.745512 Eh
Thermal correction to Energy 0.794261 Eh
Thermal correction to Enthalpy 0.795205 Eh
Thermal correction to Gibbs Free Energy 0.663659 Eh
Sum of electronic and zero-point Energies -2813.521136 Eh
Sum of electronic and thermal Energies -2813.472387 Eh
Sum of electronic and thermal Enthalpies -2813.471443 Eh
Sum of electronic and thermal Free Energies -2813.602988 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8567 12.2127 5.3011 17.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.3684 -336.5885 -302.9582 -39.1269 -25.2900 -17.8579

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