GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/B-i2 NiPhOPOMe2PhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478200
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: -4378.00250180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 9.0194 -1.1712 9.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9471 -299.8024 -277.7720 -2.2818 3.4224 2.0784

JOB |

Energies

Energy Value Units
SCF Done: -4378.00250180 Eh
Zero-point correction 0.707931 Eh
Thermal correction to Energy 0.752621 Eh
Thermal correction to Enthalpy 0.753565 Eh
Thermal correction to Gibbs Free Energy 0.630949 Eh
Sum of electronic and zero-point Energies -4377.294571 Eh
Sum of electronic and thermal Energies -4377.249881 Eh
Sum of electronic and thermal Enthalpies -4377.248937 Eh
Sum of electronic and thermal Free Energies -4377.371553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 9.0194 -1.1712 9.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9470 -299.8024 -277.7719 -2.2818 3.4224 2.0784

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