GENERAL INFO

Title: /CN_PhPAdDalPhos_pathway/B-i2 Ni_e2-PhNMe2_PhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478250
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H41NNiO3P2
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: -3865.95593006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1860 1.4891 -2.0129 2.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4021 -268.2523 -262.3498 3.2561 -0.0373 5.6059

JOB |

Energies

Energy Value Units
SCF Done: -3865.95593006 Eh
Zero-point correction 0.699958 Eh
Thermal correction to Energy 0.739972 Eh
Thermal correction to Enthalpy 0.740916 Eh
Thermal correction to Gibbs Free Energy 0.629853 Eh
Sum of electronic and zero-point Energies -3865.255972 Eh
Sum of electronic and thermal Energies -3865.215958 Eh
Sum of electronic and thermal Enthalpies -3865.215014 Eh
Sum of electronic and thermal Free Energies -3865.326077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1860 1.4891 -2.0129 2.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4021 -268.2523 -262.3498 3.2561 -0.0373 5.6059

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