GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-43-t3-lig/3j-iprjohnphos-43-t3-lig-opt 3j-iprjohnphos-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4433
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H56O2P2Pd
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: -2743.49284087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4374 -0.2521 -5.7171 6.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7721 -320.0602 -320.6114 -5.1873 -6.7312 8.1737

JOB |

Energies

Energy Value Units
SCF Done: -2743.49284087 Eh
Zero-point correction 0.877184 Eh
Thermal correction to Energy 0.933141 Eh
Thermal correction to Enthalpy 0.934086 Eh
Thermal correction to Gibbs Free Energy 0.785630 Eh
Sum of electronic and zero-point Energies -2742.615656 Eh
Sum of electronic and thermal Energies -2742.559699 Eh
Sum of electronic and thermal Enthalpies -2742.558755 Eh
Sum of electronic and thermal Free Energies -2742.707211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4374 -0.2521 -5.7171 6.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7721 -320.0602 -320.6114 -5.1873 -6.7312 8.1737

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