GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-19-t3 9e-pcbu3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/436
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H31O2PPd
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: -1474.47059396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8310 3.1940 0.3080 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7578 -174.0685 -182.5371 -2.0875 -2.2403 -3.3347

JOB |

Energies

Energy Value Units
SCF Done: -1474.47059396 Eh
Zero-point correction 0.469078 Eh
Thermal correction to Energy 0.498329 Eh
Thermal correction to Enthalpy 0.499273 Eh
Thermal correction to Gibbs Free Energy 0.407224 Eh
Sum of electronic and zero-point Energies -1474.001516 Eh
Sum of electronic and thermal Energies -1473.972265 Eh
Sum of electronic and thermal Enthalpies -1473.971321 Eh
Sum of electronic and thermal Free Energies -1474.063370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8310 3.1940 0.3080 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7579 -174.0685 -182.5371 -2.0874 -2.2403 -3.3347

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