GENERAL INFO

Title: t27
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 54 H 49 N 1 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: -3101.70110988 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8108 -8.1296 -1.3368 16.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.0416 -334.8910 -337.2656 34.0727 9.0815 -8.7115

JOB |

Energies

Energy Value Units
SCF Done: -3101.70110988 Eh
Zero-point correction 0.861716 Eh
Thermal correction to Energy 0.917660 Eh
Thermal correction to Enthalpy 0.918604 Eh
Thermal correction to Gibbs Free Energy 0.769447 Eh
Sum of electronic and zero-point Energies -3100.839394 Eh
Sum of electronic and thermal Energies -3100.783450 Eh
Sum of electronic and thermal Enthalpies -3100.782505 Eh
Sum of electronic and thermal Free Energies -3100.931663 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5636 -8.2019 7.0345 11.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.5889 -363.3018 -342.7792 -0.9861 -12.3975 10.1923

Report data Creative Commons License
This HTML file Creative Commons License