GENERAL INFO

Title: t24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/815
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 Minimum
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: -3101.67736947 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1605 18.4033 -2.1445 18.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.9828 -405.5955 -321.6387 9.0019 -12.7701 3.2606

JOB |

Energies

Energy Value Units
SCF Done: -3101.67736947 Eh
Zero-point correction 0.860786 Eh
Thermal correction to Energy 0.917121 Eh
Thermal correction to Enthalpy 0.918066 Eh
Thermal correction to Gibbs Free Energy 0.768650 Eh
Sum of electronic and zero-point Energies -3100.816583 Eh
Sum of electronic and thermal Energies -3100.760248 Eh
Sum of electronic and thermal Enthalpies -3100.759304 Eh
Sum of electronic and thermal Free Energies -3100.908719 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4845 17.6790 -2.8804 17.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5979 -400.7685 -323.0936 9.7465 -13.9892 7.9410

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