GENERAL INFO

Title: t28
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/832
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): 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: -3101.67362501 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4008 -8.2923 1.9942 11.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.2365 -350.8983 -340.1229 28.9686 -6.2111 -4.7016

JOB |

Energies

Energy Value Units
SCF Done: -3101.67362501 Eh
Zero-point correction 0.864676 Eh
Thermal correction to Energy 0.920317 Eh
Thermal correction to Enthalpy 0.921261 Eh
Thermal correction to Gibbs Free Energy 0.773563 Eh
Sum of electronic and zero-point Energies -3100.808949 Eh
Sum of electronic and thermal Energies -3100.753308 Eh
Sum of electronic and thermal Enthalpies -3100.752364 Eh
Sum of electronic and thermal Free Energies -3100.900062 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1857 -8.2365 2.2423 11.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.6619 -351.6215 -339.5928 28.0807 -7.3449 -4.0780

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