GENERAL INFO

Title: /3a-pph3/3a-pph3-19-t3/3a-pph3-19-t3-opt 3a-pph3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5181
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: -1699.18407420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6552 -3.5381 4.1400 6.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8984 -196.4504 -189.5776 1.5084 0.9320 -3.7861

JOB |

Energies

Energy Value Units
SCF Done: -1699.18407420 Eh
Zero-point correction 0.439971 Eh
Thermal correction to Energy 0.470839 Eh
Thermal correction to Enthalpy 0.471783 Eh
Thermal correction to Gibbs Free Energy 0.375220 Eh
Sum of electronic and zero-point Energies -1698.744103 Eh
Sum of electronic and thermal Energies -1698.713235 Eh
Sum of electronic and thermal Enthalpies -1698.712291 Eh
Sum of electronic and thermal Free Energies -1698.808854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6552 -3.5381 4.1400 6.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8985 -196.4501 -189.5777 1.5083 0.9321 -3.7862

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