GENERAL INFO

Title: /CP_dppf_pathway/TS-BC TS_4c_RE_dppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478174
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: -5643.25307934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2952 7.8933 0.8072 7.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7059 -325.4453 -302.0392 -5.4292 -5.1952 4.2617

JOB |

Energies

Energy Value Units
SCF Done: -5643.25307934 Eh
Zero-point correction 0.708850 Eh
Thermal correction to Energy 0.753896 Eh
Thermal correction to Enthalpy 0.754841 Eh
Thermal correction to Gibbs Free Energy 0.630901 Eh
Sum of electronic and zero-point Energies -5642.544229 Eh
Sum of electronic and thermal Energies -5642.499183 Eh
Sum of electronic and thermal Enthalpies -5642.498239 Eh
Sum of electronic and thermal Free Energies -5642.622179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2952 7.8933 0.8072 7.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7058 -325.4453 -302.0392 -5.4292 -5.1952 4.2617

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