GENERAL INFO

Title: /PhCl_OA/PhPAdDalPhos/NiClPhPhPAdDalPhos NiClPhPhPAdDalPhos_i2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478291
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C34H35ClNiO3P2
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: -4191.62177936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0839 -8.4294 2.6256 8.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1602 -271.0158 -254.9780 1.4050 0.7042 4.0970

JOB |

Energies

Energy Value Units
SCF Done: -4191.62177936 Eh
Zero-point correction 0.617240 Eh
Thermal correction to Energy 0.654839 Eh
Thermal correction to Enthalpy 0.655783 Eh
Thermal correction to Gibbs Free Energy 0.548610 Eh
Sum of electronic and zero-point Energies -4191.004539 Eh
Sum of electronic and thermal Energies -4190.966940 Eh
Sum of electronic and thermal Enthalpies -4190.965996 Eh
Sum of electronic and thermal Free Energies -4191.073170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0839 -8.4294 2.6256 8.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1602 -271.0158 -254.9780 1.4050 0.7041 4.0970

Report data Creative Commons License
This HTML file Creative Commons License