GENERAL INFO

Title: /P_radicals/dppf/dppf+Ph-cat dppf+Ph-cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305730
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C40H33FeP2
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: -3487.14166216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5615 5.3411 -8.1314 10.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8585 -224.7201 -227.3819 5.6449 -6.6004 -0.5860

JOB |

Energies

Energy Value Units
SCF Done: -3487.14166216 Eh
Zero-point correction 0.612016 Eh
Thermal correction to Energy 0.648012 Eh
Thermal correction to Enthalpy 0.648956 Eh
Thermal correction to Gibbs Free Energy 0.542535 Eh
Sum of electronic and zero-point Energies -3486.529646 Eh
Sum of electronic and thermal Energies -3486.493650 Eh
Sum of electronic and thermal Enthalpies -3486.492706 Eh
Sum of electronic and thermal Free Energies -3486.599127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5615 5.3411 -8.1314 10.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8590 -224.7204 -227.3820 5.6447 -6.6003 -0.5859

Report data Creative Commons License
This HTML file Creative Commons License