GENERAL INFO

Title: t_3-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8606
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 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: -2924.19541375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4548 0.2880 8.0446 13.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5897 -288.5685 -320.0686 6.5591 11.1656 -4.7563

JOB |

Energies

Energy Value Units
SCF Done: -2924.19541375 Eh
Zero-point correction 0.704738 Eh
Thermal correction to Energy 0.753004 Eh
Thermal correction to Enthalpy 0.753948 Eh
Thermal correction to Gibbs Free Energy 0.621514 Eh
Sum of electronic and zero-point Energies -2923.490676 Eh
Sum of electronic and thermal Energies -2923.442410 Eh
Sum of electronic and thermal Enthalpies -2923.441466 Eh
Sum of electronic and thermal Free Energies -2923.573899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4548 0.2880 8.0446 13.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5897 -288.5686 -320.0686 6.5591 11.1656 -4.7562

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