GENERAL INFO

Title: /P_radicals/dippf/dippf dippf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305707
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C22H36FeP2
Calculation type: Geometry optimization Minimum
Method(s): RMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2804.31692940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0223 -0.9950 0.6198 1.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9645 -181.5483 -181.9816 3.0522 4.9834 -0.7104

JOB |

Energies

Energy Value Units
SCF Done: -2804.31692940 Eh
Zero-point correction 0.530910 Eh
Thermal correction to Energy 0.559517 Eh
Thermal correction to Enthalpy 0.560461 Eh
Thermal correction to Gibbs Free Energy 0.474458 Eh
Sum of electronic and zero-point Energies -2803.786020 Eh
Sum of electronic and thermal Energies -2803.757412 Eh
Sum of electronic and thermal Enthalpies -2803.756468 Eh
Sum of electronic and thermal Free Energies -2803.842472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0223 -0.9950 0.6198 1.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9646 -181.5483 -181.9816 3.0523 4.9834 -0.7104

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