GENERAL INFO

Title: /P_radicals/dppf/dppf+Me-rad_TS dppf+Me-rad_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305727
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C35H31FeP2
Calculation type: Geometry optimization TS
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: -3295.83083148 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0711 0.1288 1.5002 1.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3660 -251.8673 -245.0067 -9.6310 11.4341 9.2550

JOB |

Energies

Energy Value Units
SCF Done: -3295.83083148 Eh
Zero-point correction 0.551551 Eh
Thermal correction to Energy 0.584892 Eh
Thermal correction to Enthalpy 0.585836 Eh
Thermal correction to Gibbs Free Energy 0.485608 Eh
Sum of electronic and zero-point Energies -3295.279281 Eh
Sum of electronic and thermal Energies -3295.245939 Eh
Sum of electronic and thermal Enthalpies -3295.244995 Eh
Sum of electronic and thermal Free Energies -3295.345224 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0711 0.1288 1.5002 1.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3660 -251.8674 -245.0067 -9.6309 11.4341 9.2550

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