GENERAL INFO

Title: t2´
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 47 H 38 O 4 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: -2924.20388298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4123 -5.3060 -3.6969 7.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.6551 -319.7862 -308.0426 -16.1231 -12.0901 -24.2493

JOB |

Energies

Energy Value Units
SCF Done: -2924.20388298 Eh
Zero-point correction 0.706610 Eh
Thermal correction to Energy 0.754547 Eh
Thermal correction to Enthalpy 0.755491 Eh
Thermal correction to Gibbs Free Energy 0.622662 Eh
Sum of electronic and zero-point Energies -2923.497273 Eh
Sum of electronic and thermal Energies -2923.449336 Eh
Sum of electronic and thermal Enthalpies -2923.448392 Eh
Sum of electronic and thermal Free Energies -2923.581221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4122 -5.3060 -3.6969 7.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.6559 -319.7866 -308.0431 -16.1231 -12.0901 -24.2492

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