GENERAL INFO

Title: /CP_dppf_pathway/TS-AB TS_NiP_NiO_dppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478170
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C42H39FeNiO3P3
Calculation type: Geometry optimization TS
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: -5643.31248300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1651 -7.7588 0.8384 7.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4787 -326.2018 -298.5665 5.0942 2.4160 -2.2158

JOB |

Energies

Energy Value Units
SCF Done: -5643.31248300 Eh
Zero-point correction 0.708652 Eh
Thermal correction to Energy 0.754223 Eh
Thermal correction to Enthalpy 0.755168 Eh
Thermal correction to Gibbs Free Energy 0.629215 Eh
Sum of electronic and zero-point Energies -5642.603831 Eh
Sum of electronic and thermal Energies -5642.558259 Eh
Sum of electronic and thermal Enthalpies -5642.557315 Eh
Sum of electronic and thermal Free Energies -5642.683268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1650 -7.7588 0.8384 7.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4788 -326.2018 -298.5665 5.0941 2.4160 -2.2157

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