GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-51-tl-ref/3m-cyjohnphos-51-tl-ref-opt 3m-cyjohnphos-51-tl-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4229
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C48H64O2P2Pd
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: -2824.41528918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2077 -0.1278 0.4731 1.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.8886 -339.5304 -351.0977 -1.5462 -5.1862 -2.4831

JOB |

Energies

Energy Value Units
SCF Done: -2824.41528918 Eh
Zero-point correction 0.991310 Eh
Thermal correction to Energy 1.045433 Eh
Thermal correction to Enthalpy 1.046377 Eh
Thermal correction to Gibbs Free Energy 0.903257 Eh
Sum of electronic and zero-point Energies -2823.423979 Eh
Sum of electronic and thermal Energies -2823.369857 Eh
Sum of electronic and thermal Enthalpies -2823.368912 Eh
Sum of electronic and thermal Free Energies -2823.512032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2077 -0.1279 0.4731 1.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.8886 -339.5304 -351.0976 -1.5462 -5.1862 -2.4830

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