GENERAL INFO

Title: /3a-pph3/3a-pph3-21-t4/3a-pph3-21-t4-opt 3a-pph3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5177
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H25O2PPd
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: -1699.19142326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 -1.3003 -1.2587 2.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9228 -189.9355 -202.4835 -0.1918 5.9563 -9.2454

JOB |

Energies

Energy Value Units
SCF Done: -1699.19142326 Eh
Zero-point correction 0.439535 Eh
Thermal correction to Energy 0.470210 Eh
Thermal correction to Enthalpy 0.471154 Eh
Thermal correction to Gibbs Free Energy 0.375093 Eh
Sum of electronic and zero-point Energies -1698.751889 Eh
Sum of electronic and thermal Energies -1698.721213 Eh
Sum of electronic and thermal Enthalpies -1698.720269 Eh
Sum of electronic and thermal Free Energies -1698.816330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 -1.3003 -1.2587 2.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9228 -189.9356 -202.4834 -0.1918 5.9563 -9.2454

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