GENERAL INFO

Title: t_4-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 46 H 38 O 2 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: -2735.68390449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 -7.6749 -3.2129 8.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8477 -308.4848 -292.2251 -4.4244 1.6269 -19.3029

JOB |

Energies

Energy Value Units
SCF Done: -2735.68390449 Eh
Zero-point correction 0.685968 Eh
Thermal correction to Energy 0.731657 Eh
Thermal correction to Enthalpy 0.732601 Eh
Thermal correction to Gibbs Free Energy 0.605691 Eh
Sum of electronic and zero-point Energies -2734.997936 Eh
Sum of electronic and thermal Energies -2734.952247 Eh
Sum of electronic and thermal Enthalpies -2734.951303 Eh
Sum of electronic and thermal Free Energies -2735.078213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 -7.6749 -3.2129 8.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8475 -308.4846 -292.2250 -4.4243 1.6269 -19.3029

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