GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/B-i1 NiPhOPOMe2PhPAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478198
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: -4377.99971215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 -7.3161 -1.4127 7.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2052 -285.2104 -285.2691 5.0662 2.7183 -7.7743

JOB |

Energies

Energy Value Units
SCF Done: -4377.99971215 Eh
Zero-point correction 0.707168 Eh
Thermal correction to Energy 0.752322 Eh
Thermal correction to Enthalpy 0.753266 Eh
Thermal correction to Gibbs Free Energy 0.628509 Eh
Sum of electronic and zero-point Energies -4377.292544 Eh
Sum of electronic and thermal Energies -4377.247390 Eh
Sum of electronic and thermal Enthalpies -4377.246446 Eh
Sum of electronic and thermal Free Energies -4377.371203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 -7.3162 -1.4127 7.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2049 -285.2103 -285.2688 5.0662 2.7182 -7.7743

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