GENERAL INFO

Title: Adduct_formanilide_NO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C24H44FeN2O2P2
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: -2006.39697050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6623 0.3504 5.1327 5.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7935 -191.0294 -214.7267 14.7565 -8.5994 -1.1039

JOB |

Energies

Energy Value Units
SCF Done: -2006.39697050 Eh
Zero-point correction 0.643185 Eh
Thermal correction to Energy 0.700275 Eh
Thermal correction to Enthalpy 0.701457 Eh
Thermal correction to Gibbs Free Energy 0.549415 Eh
Sum of electronic and zero-point Energies -2005.753786 Eh
Sum of electronic and thermal Energies -2005.696695 Eh
Sum of electronic and thermal Enthalpies -2005.695514 Eh
Sum of electronic and thermal Free Energies -2005.847556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6623 0.3504 5.1327 5.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7935 -191.0294 -214.7267 14.7565 -8.5994 -1.1039

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