GENERAL INFO

Title: t6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 54 H 49 N 1 O 2 P 2 Pd 1
Calculation type: Single point Structure
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -3101.69246449 Eh
Zero-point correction 0.861792 Eh
Thermal correction to Energy 0.917715 Eh
Thermal correction to Enthalpy 0.918659 Eh
Thermal correction to Gibbs Free Energy 0.768520 Eh
Sum of electronic and zero-point Energies -3100.830673 Eh
Sum of electronic and thermal Energies -3100.774750 Eh
Sum of electronic and thermal Enthalpies -3100.773805 Eh
Sum of electronic and thermal Free Energies -3100.923944 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8073 -8.1527 8.3582 19.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.4067 -344.3999 -355.1744 38.2252 -31.6171 3.7085

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