GENERAL INFO

Title: t_2-2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 47 H 38 O 4 P 2 Pd 1
Calculation type: Geometry optimization TS
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 0 1 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: -2924.19507973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0500 5.7861 1.5694 11.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.7665 -305.0326 -305.6554 21.9483 -8.3195 3.0419

JOB |

Energies

Energy Value Units
SCF Done: -2924.19507973 Eh
Zero-point correction 0.706259 Eh
Thermal correction to Energy 0.753559 Eh
Thermal correction to Enthalpy 0.754503 Eh
Thermal correction to Gibbs Free Energy 0.622138 Eh
Sum of electronic and zero-point Energies -2923.488821 Eh
Sum of electronic and thermal Energies -2923.441520 Eh
Sum of electronic and thermal Enthalpies -2923.440576 Eh
Sum of electronic and thermal Free Energies -2923.572942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0500 5.7860 1.5694 11.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.7664 -305.0326 -305.6553 21.9482 -8.3195 3.0418

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