GENERAL INFO

Title: t9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 56 H 48 O 3 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: -3197.69115874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1455 20.7875 4.7001 22.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.7539 -381.3808 -346.4714 25.5127 8.9320 -25.7876

JOB |

Energies

Energy Value Units
SCF Done: -3197.69115875 Eh
Zero-point correction 0.862809 Eh
Thermal correction to Energy 0.919253 Eh
Thermal correction to Enthalpy 0.920198 Eh
Thermal correction to Gibbs Free Energy 0.772449 Eh
Sum of electronic and zero-point Energies -3196.828350 Eh
Sum of electronic and thermal Energies -3196.771905 Eh
Sum of electronic and thermal Enthalpies -3196.770961 Eh
Sum of electronic and thermal Free Energies -3196.918710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1456 20.7874 4.7001 22.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.7539 -381.3808 -346.4714 25.5127 8.9320 -25.7876

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