GENERAL INFO

Title: Fe_(PNP)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C17H37FeNOP2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1605.65355412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.0419 -1.2322 3.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3449 -172.2388 -162.7665 0.0009 -0.0006 -4.3374

JOB |

Energies

Energy Value Units
SCF Done: -1605.65355412 Eh
Zero-point correction 0.512888 Eh
Thermal correction to Energy 0.557214 Eh
Thermal correction to Enthalpy 0.558396 Eh
Thermal correction to Gibbs Free Energy 0.435639 Eh
Sum of electronic and zero-point Energies -1605.140666 Eh
Sum of electronic and thermal Energies -1605.096340 Eh
Sum of electronic and thermal Enthalpies -1605.095158 Eh
Sum of electronic and thermal Free Energies -1605.217916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.0419 -1.2322 3.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3449 -172.2388 -162.7665 0.0009 -0.0006 -4.3374

Report data Creative Commons License
This HTML file Creative Commons License