GENERAL INFO

Title: t5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 46 H 38 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: -2735.73319186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6222 -3.6095 0.0890 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9815 -293.3068 -290.5254 1.9443 5.6203 -8.6807

JOB |

Energies

Energy Value Units
SCF Done: -2735.73319186 Eh
Zero-point correction 0.689539 Eh
Thermal correction to Energy 0.735815 Eh
Thermal correction to Enthalpy 0.736759 Eh
Thermal correction to Gibbs Free Energy 0.607925 Eh
Sum of electronic and zero-point Energies -2735.043652 Eh
Sum of electronic and thermal Energies -2734.997377 Eh
Sum of electronic and thermal Enthalpies -2734.996433 Eh
Sum of electronic and thermal Free Energies -2735.125267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6222 -3.6094 0.0890 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9814 -293.3067 -290.5254 1.9442 5.6202 -8.6808

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