GENERAL INFO

Title: /CN_PAdDalPhos_pathway/A-i2 NiNMe2PhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478230
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C38H45NNiO3P2
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: -3944.49924484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9420 6.1812 -1.5804 6.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1131 -289.5193 -276.0528 1.7260 0.9978 4.9697

JOB |

Energies

Energy Value Units
SCF Done: -3944.49924484 Eh
Zero-point correction 0.754424 Eh
Thermal correction to Energy 0.797441 Eh
Thermal correction to Enthalpy 0.798385 Eh
Thermal correction to Gibbs Free Energy 0.682329 Eh
Sum of electronic and zero-point Energies -3943.744821 Eh
Sum of electronic and thermal Energies -3943.701804 Eh
Sum of electronic and thermal Enthalpies -3943.700859 Eh
Sum of electronic and thermal Free Energies -3943.816916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9420 6.1812 -1.5804 6.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1132 -289.5194 -276.0528 1.7260 0.9978 4.9697

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