GENERAL INFO

Title: /P_radicals/dippf/dippf+Ph-cat dippf+Ph-cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305700
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C28H41FeP2
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3035.37208318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2869 4.4378 -9.8833 12.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1430 -165.5749 -177.6570 23.1405 -26.7778 -9.2112

JOB |

Energies

Energy Value Units
SCF Done: -3035.37208318 Eh
Zero-point correction 0.625020 Eh
Thermal correction to Energy 0.658684 Eh
Thermal correction to Enthalpy 0.659629 Eh
Thermal correction to Gibbs Free Energy 0.562321 Eh
Sum of electronic and zero-point Energies -3034.747063 Eh
Sum of electronic and thermal Energies -3034.713399 Eh
Sum of electronic and thermal Enthalpies -3034.712455 Eh
Sum of electronic and thermal Free Energies -3034.809762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2869 4.4378 -9.8833 12.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1431 -165.5750 -177.6570 23.1405 -26.7777 -9.2112

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