GENERAL INFO

Title: /P_radicals/dppf/dppf+Me-rad dppf+Me-rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305725
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C35H31FeP2
Calculation type: Geometry optimization Minimum
Method(s): UMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -3295.85569427 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7855 -2.5844 1.3134 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6587 -255.0406 -252.3003 -13.8552 11.2022 19.6568

JOB |

Energies

Energy Value Units
SCF Done: -3295.85569427 Eh
Zero-point correction 0.553330 Eh
Thermal correction to Energy 0.586554 Eh
Thermal correction to Enthalpy 0.587498 Eh
Thermal correction to Gibbs Free Energy 0.488649 Eh
Sum of electronic and zero-point Energies -3295.302364 Eh
Sum of electronic and thermal Energies -3295.269140 Eh
Sum of electronic and thermal Enthalpies -3295.268196 Eh
Sum of electronic and thermal Free Energies -3295.367046 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7855 -2.5845 1.3135 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6587 -255.0407 -252.3006 -13.8553 11.2024 19.6569

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