GENERAL INFO

Title: t11-12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/794
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: -3101.68108572 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7345 -3.9611 10.0340 20.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.5654 -331.9981 -344.9974 19.3016 -40.9648 -8.1825

JOB |

Energies

Energy Value Units
SCF Done: -3101.68108572 Eh
Zero-point correction 0.858067 Eh
Thermal correction to Energy 0.913508 Eh
Thermal correction to Enthalpy 0.914453 Eh
Thermal correction to Gibbs Free Energy 0.767577 Eh
Sum of electronic and zero-point Energies -3100.823018 Eh
Sum of electronic and thermal Energies -3100.767577 Eh
Sum of electronic and thermal Enthalpies -3100.766633 Eh
Sum of electronic and thermal Free Energies -3100.913509 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6319 -3.8798 10.0660 20.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.9953 -331.9078 -345.0932 19.0788 -40.9894 -8.1045

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