GENERAL INFO

Title: /CP_dppf_pathway/TS-AC TS_3c_RE_dppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478172
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: -5643.32160788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4456 -2.0690 1.5556 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9311 -311.0509 -309.2151 -2.8956 6.8666 -5.3566

JOB |

Energies

Energy Value Units
SCF Done: -5643.32160788 Eh
Zero-point correction 0.709215 Eh
Thermal correction to Energy 0.755031 Eh
Thermal correction to Enthalpy 0.755975 Eh
Thermal correction to Gibbs Free Energy 0.628154 Eh
Sum of electronic and zero-point Energies -5642.612393 Eh
Sum of electronic and thermal Energies -5642.566577 Eh
Sum of electronic and thermal Enthalpies -5642.565633 Eh
Sum of electronic and thermal Free Energies -5642.693454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4456 -2.0690 1.5556 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9310 -311.0509 -309.2150 -2.8956 6.8666 -5.3566

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