GENERAL INFO

Title: Adduct_TBD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C24H50FeN4OP2
Calculation type: Single point Structure
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2044.23602411 Eh
Zero-point correction 0.720506 Eh
Thermal correction to Energy 0.778853 Eh
Thermal correction to Enthalpy 0.780035 Eh
Thermal correction to Gibbs Free Energy 0.629721 Eh
Sum of electronic and zero-point Energies -2043.515518 Eh
Sum of electronic and thermal Energies -2043.457171 Eh
Sum of electronic and thermal Enthalpies -2043.455989 Eh
Sum of electronic and thermal Free Energies -2043.606303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8389 0.4807 2.8342 2.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2289 -217.7720 -226.7012 10.8545 -8.8048 9.1512

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