GENERAL INFO

Title: Wilkinson2P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5196
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C36H30ClP2Rh
Calculation type: Single point Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 393.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2643.38122348 Eh
Zero-point correction 0.551778 Eh
Thermal correction to Energy 0.613016 Eh
Thermal correction to Enthalpy 0.614261 Eh
Thermal correction to Gibbs Free Energy 0.438969 Eh
Sum of electronic and zero-point Energies -2642.829445 Eh
Sum of electronic and thermal Energies -2642.768207 Eh
Sum of electronic and thermal Enthalpies -2642.766962 Eh
Sum of electronic and thermal Free Energies -2642.942254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1964 5.9133 4.2433 7.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0156 -260.8249 -258.2695 -6.0143 -5.4578 -15.7797

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