GENERAL INFO

Title: /CP_PAdDalPhos_pathway/B-i1 NiPhOPOMe2PAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478180
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C38H45NiO6P3
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: -4456.56234955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1588 8.1094 -3.0140 8.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.9559 -311.8201 -293.7630 -8.3817 6.2042 4.3099

JOB |

Energies

Energy Value Units
SCF Done: -4456.56234955 Eh
Zero-point correction 0.763539 Eh
Thermal correction to Energy 0.811306 Eh
Thermal correction to Enthalpy 0.812250 Eh
Thermal correction to Gibbs Free Energy 0.684565 Eh
Sum of electronic and zero-point Energies -4455.798810 Eh
Sum of electronic and thermal Energies -4455.751044 Eh
Sum of electronic and thermal Enthalpies -4455.750099 Eh
Sum of electronic and thermal Free Energies -4455.877785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1588 8.1094 -3.0140 8.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.9558 -311.8201 -293.7630 -8.3816 6.2041 4.3099

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