GENERAL INFO

Title: Adduct_urea_NO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193286
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: -1830.86216086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 -0.6847 3.9408 4.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9138 -179.2318 -192.8381 3.9339 -0.4289 -7.8308

JOB |

Energies

Energy Value Units
SCF Done: -1830.86216086 Eh
Zero-point correction 0.580392 Eh
Thermal correction to Energy 0.632079 Eh
Thermal correction to Enthalpy 0.633261 Eh
Thermal correction to Gibbs Free Energy 0.495009 Eh
Sum of electronic and zero-point Energies -1830.281769 Eh
Sum of electronic and thermal Energies -1830.230082 Eh
Sum of electronic and thermal Enthalpies -1830.228900 Eh
Sum of electronic and thermal Free Energies -1830.367152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 -0.6847 3.9408 4.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9138 -179.2318 -192.8381 3.9339 -0.4289 -7.8308

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