GENERAL INFO

Title: /PhCl_OA/PhPAdDalPhos/NiClPhPhPAdDalPhos NiClPhPhPAdDalPhos_i1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478289
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C34H35ClNiO3P2
Calculation type: Geometry optimization Minimum
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: -4191.62140294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 8.3538 -1.4994 8.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8533 -273.4080 -252.2616 9.8190 0.0911 5.3832

JOB |

Energies

Energy Value Units
SCF Done: -4191.62140294 Eh
Zero-point correction 0.617964 Eh
Thermal correction to Energy 0.655354 Eh
Thermal correction to Enthalpy 0.656298 Eh
Thermal correction to Gibbs Free Energy 0.550129 Eh
Sum of electronic and zero-point Energies -4191.003439 Eh
Sum of electronic and thermal Energies -4190.966049 Eh
Sum of electronic and thermal Enthalpies -4190.965105 Eh
Sum of electronic and thermal Free Energies -4191.071274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 8.3538 -1.4994 8.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8533 -273.4080 -252.2616 9.8190 0.0911 5.3832

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