GENERAL INFO

Title: t12-13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/808
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 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: -3101.67703302 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1701 -1.5621 -2.5844 14.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.4728 -329.3405 -339.9060 17.6506 10.0149 -0.9282

JOB |

Energies

Energy Value Units
SCF Done: -3101.67703302 Eh
Zero-point correction 0.860079 Eh
Thermal correction to Energy 0.915647 Eh
Thermal correction to Enthalpy 0.916591 Eh
Thermal correction to Gibbs Free Energy 0.768577 Eh
Sum of electronic and zero-point Energies -3100.816954 Eh
Sum of electronic and thermal Energies -3100.761386 Eh
Sum of electronic and thermal Enthalpies -3100.760442 Eh
Sum of electronic and thermal Free Energies -3100.908456 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4182 -11.1464 4.9887 21.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.1379 -359.2641 -330.9140 37.4521 -27.9601 11.1531

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