GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-11-c4/3z-adjohnphos-11-c4-opt 3z-adjohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3265
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: -2246.10224655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8223 -0.7851 3.6890 4.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5610 -288.2575 -300.2307 0.4106 5.6886 4.6216

JOB |

Energies

Energy Value Units
SCF Done: -2246.10224655 Eh
Zero-point correction 0.796659 Eh
Thermal correction to Energy 0.837099 Eh
Thermal correction to Enthalpy 0.838043 Eh
Thermal correction to Gibbs Free Energy 0.727332 Eh
Sum of electronic and zero-point Energies -2245.305588 Eh
Sum of electronic and thermal Energies -2245.265148 Eh
Sum of electronic and thermal Enthalpies -2245.264204 Eh
Sum of electronic and thermal Free Energies -2245.374915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8223 -0.7851 3.6890 4.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5609 -288.2573 -300.2306 0.4106 5.6887 4.6216

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