GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/C_om Ni_e2-PhPOOMe2PhPAdDalPhos_om_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478204
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: -4378.01091033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8943 3.8232 1.2253 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.6036 -277.1736 -295.2937 6.6363 10.7021 -2.7066

JOB |

Energies

Energy Value Units
SCF Done: -4378.01091033 Eh
Zero-point correction 0.709120 Eh
Thermal correction to Energy 0.753260 Eh
Thermal correction to Enthalpy 0.754204 Eh
Thermal correction to Gibbs Free Energy 0.632867 Eh
Sum of electronic and zero-point Energies -4377.301790 Eh
Sum of electronic and thermal Energies -4377.257651 Eh
Sum of electronic and thermal Enthalpies -4377.256707 Eh
Sum of electronic and thermal Free Energies -4377.378043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8943 3.8232 1.2253 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.6037 -277.1736 -295.2938 6.6363 10.7022 -2.7067

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