GENERAL INFO

Title: /P_radicals/dppf/dppf+Ph-rad_TS dppf+Ph-rad_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305735
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C40H33FeP2
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: -3487.23384359 Eh

Spin

S^2

S**2 before annihilation = 0.7665

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9703 -0.5372 1.2809 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2324 -269.0169 -273.9609 -11.4427 4.5876 12.5172

JOB |

Energies

Energy Value Units
SCF Done: -3487.23384359 Eh
Zero-point correction 0.607204 Eh
Thermal correction to Energy 0.643474 Eh
Thermal correction to Enthalpy 0.644418 Eh
Thermal correction to Gibbs Free Energy 0.536537 Eh
Sum of electronic and zero-point Energies -3486.626639 Eh
Sum of electronic and thermal Energies -3486.590369 Eh
Sum of electronic and thermal Enthalpies -3486.589425 Eh
Sum of electronic and thermal Free Energies -3486.697307 Eh

Spin

S^2

S**2 before annihilation = 0.7665

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9703 -0.5372 1.2809 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2322 -269.0171 -273.9610 -11.4428 4.5875 12.5173

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