GENERAL INFO

Title: Wilkinson
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5252
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C54H45ClP3Rh
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: -3679.83627031 Eh
Zero-point correction 0.828380 Eh
Thermal correction to Energy 0.918037 Eh
Thermal correction to Enthalpy 0.919282 Eh
Thermal correction to Gibbs Free Energy 0.686778 Eh
Sum of electronic and zero-point Energies -3679.007890 Eh
Sum of electronic and thermal Energies -3678.918234 Eh
Sum of electronic and thermal Enthalpies -3678.916989 Eh
Sum of electronic and thermal Free Energies -3679.149492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2355 -4.3979 2.6039 5.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.3973 -373.1507 -360.1181 2.2723 -0.3571 4.6545

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