GENERAL INFO

Title: /P_radicals/dppf/dppf dppf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305737
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C34H28FeP2
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: -3256.08577627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 0.4052 1.4444 1.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5301 -240.9943 -237.1259 -11.2136 10.2693 8.8894

JOB |

Energies

Energy Value Units
SCF Done: -3256.08577627 Eh
Zero-point correction 0.518004 Eh
Thermal correction to Energy 0.549065 Eh
Thermal correction to Enthalpy 0.550009 Eh
Thermal correction to Gibbs Free Energy 0.454481 Eh
Sum of electronic and zero-point Energies -3255.567772 Eh
Sum of electronic and thermal Energies -3255.536712 Eh
Sum of electronic and thermal Enthalpies -3255.535767 Eh
Sum of electronic and thermal Free Energies -3255.631296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 0.4052 1.4444 1.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5301 -240.9943 -237.1259 -11.2137 10.2693 8.8894

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