GENERAL INFO

Title: /3a-pph3/3a-pph3-43-t3-lig/3a-pph3-43-t3-lig-opt 3a-pph3-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5159
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H40O2P2Pd
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: -2733.92232614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8693 5.1295 -2.4705 6.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9518 -313.5446 -303.0528 4.8843 5.2122 3.1900

JOB |

Energies

Energy Value Units
SCF Done: -2733.92232614 Eh
Zero-point correction 0.708205 Eh
Thermal correction to Energy 0.756629 Eh
Thermal correction to Enthalpy 0.757573 Eh
Thermal correction to Gibbs Free Energy 0.621318 Eh
Sum of electronic and zero-point Energies -2733.214121 Eh
Sum of electronic and thermal Energies -2733.165697 Eh
Sum of electronic and thermal Enthalpies -2733.164753 Eh
Sum of electronic and thermal Free Energies -2733.301009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8693 5.1295 -2.4705 6.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9519 -313.5445 -303.0528 4.8843 5.2120 3.1900

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