GENERAL INFO

Title: /CP_PAdDalPhos_pathway/A-i1 NiPhPOOMe2PAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478176
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: -4456.57596487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2977 -6.8823 3.4195 7.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.1301 -299.3263 -305.1239 6.4351 -5.5389 6.7988

JOB |

Energies

Energy Value Units
SCF Done: -4456.57596487 Eh
Zero-point correction 0.765721 Eh
Thermal correction to Energy 0.812724 Eh
Thermal correction to Enthalpy 0.813668 Eh
Thermal correction to Gibbs Free Energy 0.689237 Eh
Sum of electronic and zero-point Energies -4455.810244 Eh
Sum of electronic and thermal Energies -4455.763241 Eh
Sum of electronic and thermal Enthalpies -4455.762297 Eh
Sum of electronic and thermal Free Energies -4455.886728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2977 -6.8822 3.4195 7.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.1303 -299.3265 -305.1241 6.4351 -5.5389 6.7989

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