GENERAL INFO

Title: TS07-08DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192745
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H46FeN2O2P2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 373.150 K
Pressure 30.00000 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1855.22442515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7044 -4.3842 2.0705 4.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5437 -202.1966 -204.7190 -2.4666 -1.6491 -15.1221

JOB |

Energies

Energy Value Units
SCF Done: -1855.22442515 Eh
Zero-point correction 0.636595 Eh
Thermal correction to Energy 0.690213 Eh
Thermal correction to Enthalpy 0.691394 Eh
Thermal correction to Gibbs Free Energy 0.550602 Eh
Sum of electronic and zero-point Energies -1854.587830 Eh
Sum of electronic and thermal Energies -1854.534213 Eh
Sum of electronic and thermal Enthalpies -1854.533031 Eh
Sum of electronic and thermal Free Energies -1854.673823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7044 -4.3842 2.0705 4.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5437 -202.1966 -204.7190 -2.4666 -1.6491 -15.1221

JOB |

Energies

Energy Value Units
SCF Done: -1855.22250969 Eh
Zero-point correction 0.635938 Eh
Thermal correction to Energy 0.690168 Eh
Thermal correction to Enthalpy 0.691350 Eh
Thermal correction to Gibbs Free Energy 0.549280 Eh
Sum of electronic and zero-point Energies -1854.586572 Eh
Sum of electronic and thermal Energies -1854.532342 Eh
Sum of electronic and thermal Enthalpies -1854.531160 Eh
Sum of electronic and thermal Free Energies -1854.673230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2454 -2.5835 2.7000 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8499 -201.5784 -204.0550 -1.5348 -1.3651 -14.3726

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