GENERAL INFO

Title: /PhCl_OA/PAdDalPhos/NiClPhPAdDalPhos NiClPhPAdDalPhos_i1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478273
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H39ClNiO3P2
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: -4270.17764496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 7.2502 3.5996 8.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4355 -277.9514 -273.1160 -2.5339 -2.8317 -14.1890

JOB |

Energies

Energy Value Units
SCF Done: -4270.17764496 Eh
Zero-point correction 0.673532 Eh
Thermal correction to Energy 0.713946 Eh
Thermal correction to Enthalpy 0.714890 Eh
Thermal correction to Gibbs Free Energy 0.603088 Eh
Sum of electronic and zero-point Energies -4269.504113 Eh
Sum of electronic and thermal Energies -4269.463699 Eh
Sum of electronic and thermal Enthalpies -4269.462755 Eh
Sum of electronic and thermal Free Energies -4269.574557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 7.2502 3.5996 8.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4355 -277.9514 -273.1160 -2.5339 -2.8317 -14.1890

Report data Creative Commons License
This HTML file Creative Commons License