GENERAL INFO

Title: t_2´-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8591
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: -2924.18809914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2514 -8.3458 -5.4159 12.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9547 -320.6691 -316.2832 -21.5471 -11.0108 -22.4636

JOB |

Energies

Energy Value Units
SCF Done: -2924.18809914 Eh
Zero-point correction 0.705518 Eh
Thermal correction to Energy 0.753313 Eh
Thermal correction to Enthalpy 0.754258 Eh
Thermal correction to Gibbs Free Energy 0.621828 Eh
Sum of electronic and zero-point Energies -2923.482581 Eh
Sum of electronic and thermal Energies -2923.434786 Eh
Sum of electronic and thermal Enthalpies -2923.433842 Eh
Sum of electronic and thermal Free Energies -2923.566271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2514 -8.3458 -5.4160 12.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9547 -320.6691 -316.2832 -21.5471 -11.0108 -22.4636

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