GENERAL INFO

Title: /P_radicals/dippf/dippf+Ph-TS-cleavage dippf+Ph-TS-cleavage
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305697
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C28H41FeP2
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: -3035.47925043 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1550 0.4393 -0.8517 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6244 -215.9489 -207.4844 0.6302 -12.3366 -2.4313

JOB |

Energies

Energy Value Units
SCF Done: -3035.47925043 Eh
Zero-point correction 0.619489 Eh
Thermal correction to Energy 0.653276 Eh
Thermal correction to Enthalpy 0.654220 Eh
Thermal correction to Gibbs Free Energy 0.556827 Eh
Sum of electronic and zero-point Energies -3034.859761 Eh
Sum of electronic and thermal Energies -3034.825975 Eh
Sum of electronic and thermal Enthalpies -3034.825031 Eh
Sum of electronic and thermal Free Energies -3034.922424 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1550 0.4393 -0.8517 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6244 -215.9488 -207.4845 0.6302 -12.3365 -2.4313

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