GENERAL INFO

Title: t10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8609
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: -3197.69353339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8073 19.7621 2.0544 23.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.2542 -399.4422 -333.7141 48.8232 5.8840 -15.5929

JOB |

Energies

Energy Value Units
SCF Done: -3197.69353339 Eh
Zero-point correction 0.862544 Eh
Thermal correction to Energy 0.919512 Eh
Thermal correction to Enthalpy 0.920456 Eh
Thermal correction to Gibbs Free Energy 0.768376 Eh
Sum of electronic and zero-point Energies -3196.830989 Eh
Sum of electronic and thermal Energies -3196.774021 Eh
Sum of electronic and thermal Enthalpies -3196.773077 Eh
Sum of electronic and thermal Free Energies -3196.925157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8073 19.7620 2.0543 23.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.2543 -399.4417 -333.7140 48.8231 5.8839 -15.5928

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