GENERAL INFO

Title: /P_radicals/dppf/dppf+Ph-rad dppf+Ph-rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305733
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C40H33FeP2
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: -3487.27335577 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7957 -1.1303 1.0176 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7945 -278.1892 -277.5784 -12.1032 6.7513 15.0399

JOB |

Energies

Energy Value Units
SCF Done: -3487.27335577 Eh
Zero-point correction 0.607850 Eh
Thermal correction to Energy 0.644055 Eh
Thermal correction to Enthalpy 0.644999 Eh
Thermal correction to Gibbs Free Energy 0.539570 Eh
Sum of electronic and zero-point Energies -3486.665506 Eh
Sum of electronic and thermal Energies -3486.629301 Eh
Sum of electronic and thermal Enthalpies -3486.628357 Eh
Sum of electronic and thermal Free Energies -3486.733786 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7957 -1.1303 1.0176 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7945 -278.1892 -277.5784 -12.1033 6.7513 15.0399

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