GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/C_io Ni_e2-PhPOOMe2PhPAdDalPhos_io_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478202
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H41NiO6P3
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: -4378.01163773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2383 -3.1131 -0.1897 3.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.4765 -275.4167 -283.2599 2.4313 5.4076 -2.2418

JOB |

Energies

Energy Value Units
SCF Done: -4378.01163773 Eh
Zero-point correction 0.708851 Eh
Thermal correction to Energy 0.753364 Eh
Thermal correction to Enthalpy 0.754308 Eh
Thermal correction to Gibbs Free Energy 0.630878 Eh
Sum of electronic and zero-point Energies -4377.302787 Eh
Sum of electronic and thermal Energies -4377.258274 Eh
Sum of electronic and thermal Enthalpies -4377.257330 Eh
Sum of electronic and thermal Free Energies -4377.380759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2383 -3.1131 -0.1897 3.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.4765 -275.4167 -283.2599 2.4313 5.4076 -2.2418

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