GENERAL INFO

Title: /PhCl_OA/PhPAdDalPhos/NiPhPAdDalPhos_OAPhCl NiPhPAdDalPhos_OAPhCl_i2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478283
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: -4191.56238517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3682 -3.8193 1.8929 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2481 -258.2510 -260.7745 2.6826 -0.1471 2.8280

JOB |

Energies

Energy Value Units
SCF Done: -4191.56238517 Eh
Zero-point correction 0.615355 Eh
Thermal correction to Energy 0.652480 Eh
Thermal correction to Enthalpy 0.653425 Eh
Thermal correction to Gibbs Free Energy 0.547257 Eh
Sum of electronic and zero-point Energies -4190.947030 Eh
Sum of electronic and thermal Energies -4190.909905 Eh
Sum of electronic and thermal Enthalpies -4190.908961 Eh
Sum of electronic and thermal Free Energies -4191.015128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3682 -3.8193 1.8929 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2481 -258.2511 -260.7746 2.6826 -0.1471 2.8280

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