GENERAL INFO

Title: /CN_PAdDalPhos_pathway/B-i2 Ni_e2-PhNMe2PAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478238
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: -3944.52125847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 2.3932 0.1694 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6179 -282.5362 -277.4838 0.2896 1.9242 -4.9586

JOB |

Energies

Energy Value Units
SCF Done: -3944.52125847 Eh
Zero-point correction 0.756231 Eh
Thermal correction to Energy 0.798821 Eh
Thermal correction to Enthalpy 0.799765 Eh
Thermal correction to Gibbs Free Energy 0.684961 Eh
Sum of electronic and zero-point Energies -3943.765028 Eh
Sum of electronic and thermal Energies -3943.722438 Eh
Sum of electronic and thermal Enthalpies -3943.721493 Eh
Sum of electronic and thermal Free Energies -3943.836298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 2.3932 0.1694 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6178 -282.5361 -277.4837 0.2896 1.9242 -4.9586

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