GENERAL INFO

Title: /CN_dppf_pathway/TS-BC TS_3c-CN_RE_dppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478226
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C42H39FeNNiP2
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: -5131.25237057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7474 -5.1240 -0.6024 7.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3828 -302.9898 -277.8265 -14.4732 4.9269 -4.6228

JOB |

Energies

Energy Value Units
SCF Done: -5131.25237057 Eh
Zero-point correction 0.699191 Eh
Thermal correction to Energy 0.740489 Eh
Thermal correction to Enthalpy 0.741433 Eh
Thermal correction to Gibbs Free Energy 0.625036 Eh
Sum of electronic and zero-point Energies -5130.553179 Eh
Sum of electronic and thermal Energies -5130.511881 Eh
Sum of electronic and thermal Enthalpies -5130.510937 Eh
Sum of electronic and thermal Free Energies -5130.627334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7474 -5.1240 -0.6024 7.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3828 -302.9898 -277.8265 -14.4732 4.9269 -4.6228

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