GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/C_mp Ni_e2-PhPOOMe2PhPAdDalPhos_mp_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478206
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: -4378.00871010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7070 -3.8458 -1.0230 5.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8118 -276.7204 -283.2449 1.2668 -1.6102 -5.6542

JOB |

Energies

Energy Value Units
SCF Done: -4378.00871010 Eh
Zero-point correction 0.709282 Eh
Thermal correction to Energy 0.753399 Eh
Thermal correction to Enthalpy 0.754344 Eh
Thermal correction to Gibbs Free Energy 0.632859 Eh
Sum of electronic and zero-point Energies -4377.299428 Eh
Sum of electronic and thermal Energies -4377.255311 Eh
Sum of electronic and thermal Enthalpies -4377.254367 Eh
Sum of electronic and thermal Free Energies -4377.375851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7070 -3.8458 -1.0230 5.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8119 -276.7204 -283.2450 1.2668 -1.6102 -5.6542

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