GENERAL INFO

Title: t12´
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8638
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: -3197.69430686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3143 11.3527 0.5252 11.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.0124 -377.2775 -325.2357 -17.8035 6.3417 13.9407

JOB |

Energies

Energy Value Units
SCF Done: -3197.69430686 Eh
Zero-point correction 0.860672 Eh
Thermal correction to Energy 0.916855 Eh
Thermal correction to Enthalpy 0.917799 Eh
Thermal correction to Gibbs Free Energy 0.768156 Eh
Sum of electronic and zero-point Energies -3196.833635 Eh
Sum of electronic and thermal Energies -3196.777452 Eh
Sum of electronic and thermal Enthalpies -3196.776508 Eh
Sum of electronic and thermal Free Energies -3196.926151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3143 11.3527 0.5252 11.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.0125 -377.2775 -325.2358 -17.8035 6.3417 13.9406

Report data Creative Commons License
This HTML file Creative Commons License