GENERAL INFO

Title: 01
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C17H39FeNOP2
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: -1606.86520449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.7234 -4.3984 8.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8224 -165.7375 -165.6618 -0.0003 0.0000 -2.6432

JOB |

Energies

Energy Value Units
SCF Done: -1606.86520449 Eh
Zero-point correction 0.534455 Eh
Thermal correction to Energy 0.578759 Eh
Thermal correction to Enthalpy 0.579941 Eh
Thermal correction to Gibbs Free Energy 0.459868 Eh
Sum of electronic and zero-point Energies -1606.330750 Eh
Sum of electronic and thermal Energies -1606.286445 Eh
Sum of electronic and thermal Enthalpies -1606.285264 Eh
Sum of electronic and thermal Free Energies -1606.405336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.7234 -4.3984 8.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8224 -165.7375 -165.6618 -0.0003 0.0000 -2.6432

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