GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-39-t2-lig 3d-cyjohnphos-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2502
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C58H73BO4P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -3385.29492987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3305 4.0896 -3.1605 5.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.3353 -418.1945 -407.2584 -1.4834 8.4331 2.8361

JOB |

Energies

Energy Value Units
SCF Done: -3385.29492987 Eh
Zero-point correction 1.159841 Eh
Thermal correction to Energy 1.226205 Eh
Thermal correction to Enthalpy 1.227149 Eh
Thermal correction to Gibbs Free Energy 1.054850 Eh
Sum of electronic and zero-point Energies -3384.135089 Eh
Sum of electronic and thermal Energies -3384.068725 Eh
Sum of electronic and thermal Enthalpies -3384.067781 Eh
Sum of electronic and thermal Free Energies -3384.240080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3305 4.0896 -3.1605 5.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.3350 -418.1943 -407.2583 -1.4837 8.4330 2.8357

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