GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-09-c3 3q-adjohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2183
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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: -2246.13570082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 2.5499 -2.3718 4.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.1977 -291.4794 -290.2524 -2.1658 -3.8116 8.9453

JOB |

Energies

Energy Value Units
SCF Done: -2246.13570082 Eh
Zero-point correction 0.796120 Eh
Thermal correction to Energy 0.836770 Eh
Thermal correction to Enthalpy 0.837714 Eh
Thermal correction to Gibbs Free Energy 0.725854 Eh
Sum of electronic and zero-point Energies -2245.339581 Eh
Sum of electronic and thermal Energies -2245.298931 Eh
Sum of electronic and thermal Enthalpies -2245.297986 Eh
Sum of electronic and thermal Free Energies -2245.409846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 2.5499 -2.3719 4.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.1980 -291.4796 -290.2524 -2.1657 -3.8115 8.9454

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