GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-09-c3 9b-cptjohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/619
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H37O2PPd
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: -1858.54962354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4169 3.4495 -0.8381 4.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8037 -232.2399 -229.5603 0.8255 -6.2383 5.2529

JOB |

Energies

Energy Value Units
SCF Done: -1858.54962354 Eh
Zero-point correction 0.596900 Eh
Thermal correction to Energy 0.632454 Eh
Thermal correction to Enthalpy 0.633398 Eh
Thermal correction to Gibbs Free Energy 0.529173 Eh
Sum of electronic and zero-point Energies -1857.952724 Eh
Sum of electronic and thermal Energies -1857.917170 Eh
Sum of electronic and thermal Enthalpies -1857.916226 Eh
Sum of electronic and thermal Free Energies -1858.020450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4169 3.4495 -0.8381 4.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8033 -232.2398 -229.5603 0.8255 -6.2383 5.2530

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