GENERAL INFO

Title: Adduct_triphenylguanidine_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C36H54FeN4OP2
Calculation type: Geometry optimization Minimum
Method(s): RM06

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: -2503.60792561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3228 -3.4372 -1.9060 5.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6074 -283.4468 -279.5411 7.7766 18.7034 -14.2972

JOB |

Energies

Energy Value Units
SCF Done: -2503.60792561 Eh


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