GENERAL INFO

Title: /PhCl_OA/PAdDalPhos/NiPAdDalPhos_OAPhCl NiPAdDalPhos_OAPhCl_i2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478277
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H39ClNiO3P2
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: -4270.11858114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 4.4169 0.8950 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1269 -279.3328 -269.0296 5.4131 3.2272 -1.0846

JOB |

Energies

Energy Value Units
SCF Done: -4270.11858114 Eh
Zero-point correction 0.671286 Eh
Thermal correction to Energy 0.711335 Eh
Thermal correction to Enthalpy 0.712279 Eh
Thermal correction to Gibbs Free Energy 0.601382 Eh
Sum of electronic and zero-point Energies -4269.447296 Eh
Sum of electronic and thermal Energies -4269.407246 Eh
Sum of electronic and thermal Enthalpies -4269.406302 Eh
Sum of electronic and thermal Free Energies -4269.517200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 4.4169 0.8950 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1270 -279.3328 -269.0296 5.4131 3.2272 -1.0846

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