GENERAL INFO

Title: TS08-09DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192744
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: -1855.22344493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8846 -3.4778 1.0027 3.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0940 -199.5487 -208.0848 -2.9499 -1.9076 -12.7576

JOB |

Energies

Energy Value Units
SCF Done: -1855.22344493 Eh
Zero-point correction 0.635795 Eh
Thermal correction to Energy 0.689332 Eh
Thermal correction to Enthalpy 0.690514 Eh
Thermal correction to Gibbs Free Energy 0.550476 Eh
Sum of electronic and zero-point Energies -1854.587650 Eh
Sum of electronic and thermal Energies -1854.534113 Eh
Sum of electronic and thermal Enthalpies -1854.532931 Eh
Sum of electronic and thermal Free Energies -1854.672969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8846 -3.4778 1.0027 3.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0940 -199.5487 -208.0848 -2.9499 -1.9076 -12.7576

JOB |

Energies

Energy Value Units
SCF Done: -1855.22330605 Eh
Zero-point correction 0.635508 Eh
Thermal correction to Energy 0.689127 Eh
Thermal correction to Enthalpy 0.690309 Eh
Thermal correction to Gibbs Free Energy 0.549931 Eh
Sum of electronic and zero-point Energies -1854.587798 Eh
Sum of electronic and thermal Energies -1854.534179 Eh
Sum of electronic and thermal Enthalpies -1854.532997 Eh
Sum of electronic and thermal Free Energies -1854.673375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9155 -3.7933 1.0912 4.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8849 -200.3303 -207.5865 -3.0342 -1.9331 -13.2126

Report data Creative Commons License
This HTML file Creative Commons License