GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-21-t4 9e-pcbu3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/432
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: -1474.48478658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 -2.7378 0.0591 2.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5775 -176.6643 -180.3905 -3.5377 -2.7422 6.5639

JOB |

Energies

Energy Value Units
SCF Done: -1474.48478658 Eh
Zero-point correction 0.469133 Eh
Thermal correction to Energy 0.498010 Eh
Thermal correction to Enthalpy 0.498955 Eh
Thermal correction to Gibbs Free Energy 0.408608 Eh
Sum of electronic and zero-point Energies -1474.015653 Eh
Sum of electronic and thermal Energies -1473.986776 Eh
Sum of electronic and thermal Enthalpies -1473.985832 Eh
Sum of electronic and thermal Free Energies -1474.076179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 -2.7378 0.0591 2.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5775 -176.6643 -180.3905 -3.5376 -2.7422 6.5639

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