GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/A-i2 NiPhPOOMe2PhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478196
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: -4378.01450602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8090 -7.8041 -1.2259 8.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2430 -289.8935 -282.6394 -3.1839 -3.7489 -6.4013

JOB |

Energies

Energy Value Units
SCF Done: -4378.01450602 Eh
Zero-point correction 0.709351 Eh
Thermal correction to Energy 0.753739 Eh
Thermal correction to Enthalpy 0.754683 Eh
Thermal correction to Gibbs Free Energy 0.633520 Eh
Sum of electronic and zero-point Energies -4377.305155 Eh
Sum of electronic and thermal Energies -4377.260767 Eh
Sum of electronic and thermal Enthalpies -4377.259823 Eh
Sum of electronic and thermal Free Energies -4377.380986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8090 -7.8041 -1.2259 8.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2428 -289.8932 -282.6393 -3.1838 -3.7490 -6.4013

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