GENERAL INFO

Title: /P_radicals/dippf/dippf+Ph-rad dippf+Ph-rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305703
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C28H41FeP2
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: -3035.49095192 Eh

Spin

S^2

S**2 before annihilation = 0.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6273 -0.4990 3.0254 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8232 -227.0938 -234.3330 -7.8058 9.0755 12.5470

JOB |

Energies

Energy Value Units
SCF Done: -3035.49095192 Eh
Zero-point correction 0.620515 Eh
Thermal correction to Energy 0.654549 Eh
Thermal correction to Enthalpy 0.655493 Eh
Thermal correction to Gibbs Free Energy 0.557425 Eh
Sum of electronic and zero-point Energies -3034.870437 Eh
Sum of electronic and thermal Energies -3034.836403 Eh
Sum of electronic and thermal Enthalpies -3034.835459 Eh
Sum of electronic and thermal Free Energies -3034.933527 Eh

Spin

S^2

S**2 before annihilation = 0.7761

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6273 -0.4990 3.0254 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8232 -227.0938 -234.3330 -7.8058 9.0755 12.5470

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