GENERAL INFO

Title: /PhCl_OA/dppf/Nidppf_e2-PhCl Nidppf_e2-PhCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478263
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C40H33ClFeNiP2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -5456.92260043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7078 4.1568 0.4452 4.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.8370 -293.8679 -275.8088 10.1710 -4.3615 -2.0908

JOB |

Energies

Energy Value Units
SCF Done: -5456.92260043 Eh
Zero-point correction 0.617977 Eh
Thermal correction to Energy 0.656863 Eh
Thermal correction to Enthalpy 0.657807 Eh
Thermal correction to Gibbs Free Energy 0.544616 Eh
Sum of electronic and zero-point Energies -5456.304624 Eh
Sum of electronic and thermal Energies -5456.265738 Eh
Sum of electronic and thermal Enthalpies -5456.264794 Eh
Sum of electronic and thermal Free Energies -5456.377984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7078 4.1568 0.4452 4.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.8370 -293.8679 -275.8088 10.1710 -4.3615 -2.0908

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