GENERAL INFO

Title: /CP_PAdDalPhos_pathway/B-i2 NiPhOPOMe2PAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478222
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: -4456.55957653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5944 7.3641 -0.6527 7.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5733 -303.0009 -294.2266 -0.7672 1.9307 0.8662

JOB |

Energies

Energy Value Units
SCF Done: -4456.55957653 Eh
Zero-point correction 0.764191 Eh
Thermal correction to Energy 0.811621 Eh
Thermal correction to Enthalpy 0.812565 Eh
Thermal correction to Gibbs Free Energy 0.686433 Eh
Sum of electronic and zero-point Energies -4455.795386 Eh
Sum of electronic and thermal Energies -4455.747956 Eh
Sum of electronic and thermal Enthalpies -4455.747012 Eh
Sum of electronic and thermal Free Energies -4455.873144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5944 7.3641 -0.6527 7.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5732 -303.0009 -294.2266 -0.7672 1.9307 0.8662

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