GENERAL INFO

Title: t26
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 54 H 49 N 1 O 2 P 2 Pd 1
Calculation type: Geometry optimization Minimum
Method(s): b97d - 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: -3101.67725982 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.3893 -4.4310 3.3823 30.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.2884 -320.3322 -332.1109 37.8299 -18.2399 10.1415

JOB |

Energies

Energy Value Units
SCF Done: -3101.67725982 Eh
Zero-point correction 0.861651 Eh
Thermal correction to Energy 0.917599 Eh
Thermal correction to Enthalpy 0.918543 Eh
Thermal correction to Gibbs Free Energy 0.770619 Eh
Sum of electronic and zero-point Energies -3100.815609 Eh
Sum of electronic and thermal Energies -3100.759661 Eh
Sum of electronic and thermal Enthalpies -3100.758717 Eh
Sum of electronic and thermal Free Energies -3100.906641 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0898 19.6460 5.8064 22.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.1574 -398.0451 -322.7062 -38.7575 -24.6441 -5.0856

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