GENERAL INFO

Title: t7-8´
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/796
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: -3101.67747456 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8657 1.1107 3.4335 11.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.4697 -329.4622 -345.2223 -8.5627 -17.2485 11.7498

JOB |

Energies

Energy Value Units
SCF Done: -3101.67747456 Eh
Zero-point correction 0.862690 Eh
Thermal correction to Energy 0.917709 Eh
Thermal correction to Enthalpy 0.918653 Eh
Thermal correction to Gibbs Free Energy 0.771670 Eh
Sum of electronic and zero-point Energies -3100.814785 Eh
Sum of electronic and thermal Energies -3100.759765 Eh
Sum of electronic and thermal Enthalpies -3100.758821 Eh
Sum of electronic and thermal Free Energies -3100.905805 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7913 2.2748 3.9905 12.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.6999 -327.5930 -344.2997 -13.0819 -20.4402 11.3517

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