GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-56-oh-ref/3m-cyjohnphos-56-oh-ref-opt 3m-cyjohnphos-56-oh-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4219
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H34O3PPd
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1627.59558729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7959 6.7139 1.9290 8.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6738 -226.0750 -219.8406 6.8277 4.9199 2.0571

JOB |

Energies

Energy Value Units
SCF Done: -1627.59558729 Eh
Zero-point correction 0.519290 Eh
Thermal correction to Energy 0.550376 Eh
Thermal correction to Enthalpy 0.551320 Eh
Thermal correction to Gibbs Free Energy 0.458003 Eh
Sum of electronic and zero-point Energies -1627.076297 Eh
Sum of electronic and thermal Energies -1627.045211 Eh
Sum of electronic and thermal Enthalpies -1627.044267 Eh
Sum of electronic and thermal Free Energies -1627.137584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7959 6.7139 1.9290 8.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6739 -226.0753 -219.8407 6.8277 4.9198 2.0571

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