GENERAL INFO

Title: /P_radicals/dppf/dppf+Me-cat dppf+Me-cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305722
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C35H31FeP2
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: -3295.72924162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4273 7.8331 -8.5567 12.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2268 -210.7376 -195.7837 11.8512 -5.6167 -7.1676

JOB |

Energies

Energy Value Units
SCF Done: -3295.72924162 Eh
Zero-point correction 0.557577 Eh
Thermal correction to Energy 0.590499 Eh
Thermal correction to Enthalpy 0.591443 Eh
Thermal correction to Gibbs Free Energy 0.492708 Eh
Sum of electronic and zero-point Energies -3295.171665 Eh
Sum of electronic and thermal Energies -3295.138743 Eh
Sum of electronic and thermal Enthalpies -3295.137799 Eh
Sum of electronic and thermal Free Energies -3295.236533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4273 7.8331 -8.5567 12.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2269 -210.7377 -195.7836 11.8511 -5.6168 -7.1676

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