GENERAL INFO

Title: Adduct_urea_ON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H41FeN3O2P2
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: -1830.87583648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0837 -1.0627 2.0516 3.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2106 -186.7936 -192.5143 -8.1881 -2.3567 -15.6790

JOB |

Energies

Energy Value Units
SCF Done: -1830.87583648 Eh
Zero-point correction 0.582110 Eh
Thermal correction to Energy 0.633268 Eh
Thermal correction to Enthalpy 0.634449 Eh
Thermal correction to Gibbs Free Energy 0.498386 Eh
Sum of electronic and zero-point Energies -1830.293726 Eh
Sum of electronic and thermal Energies -1830.242569 Eh
Sum of electronic and thermal Enthalpies -1830.241387 Eh
Sum of electronic and thermal Free Energies -1830.377450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0837 -1.0627 2.0516 3.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2106 -186.7936 -192.5143 -8.1881 -2.3567 -15.6790

Report data Creative Commons License
This HTML file Creative Commons License