GENERAL INFO

Title: /PhCl_OA/PhPAdDalPhos/NiPhPAdDalPhos_OAPhCl NiPhPAdDalPhos_OAPhCl_i1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478288
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C34H35ClNiO3P2
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: -4191.55562525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8103 4.2186 1.3361 5.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2000 -265.4017 -258.5739 -0.0122 0.0747 -3.1385

JOB |

Energies

Energy Value Units
SCF Done: -4191.55562525 Eh
Zero-point correction 0.615360 Eh
Thermal correction to Energy 0.652582 Eh
Thermal correction to Enthalpy 0.653527 Eh
Thermal correction to Gibbs Free Energy 0.546399 Eh
Sum of electronic and zero-point Energies -4190.940265 Eh
Sum of electronic and thermal Energies -4190.903043 Eh
Sum of electronic and thermal Enthalpies -4190.902099 Eh
Sum of electronic and thermal Free Energies -4191.009227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8103 4.2186 1.3361 5.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2000 -265.4017 -258.5739 -0.0121 0.0747 -3.1385

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