GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-22-c5/3m-cyjohnphos-22-c5-opt 3m-cyjohnphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4273
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H44BO5PPd
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: -2189.08484673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1709 5.2269 1.6189 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6489 -271.6013 -268.2264 0.7631 -3.8921 -10.2575

JOB |

Energies

Energy Value Units
SCF Done: -2189.08696635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0792 5.1024 1.8747 5.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9737 -265.2578 -267.2854 -1.7951 -5.1240 -10.3320

JOB |

Energies

Energy Value Units
SCF Done: -2189.08696635 Eh
Zero-point correction 0.704054 Eh
Thermal correction to Energy 0.747787 Eh
Thermal correction to Enthalpy 0.748731 Eh
Thermal correction to Gibbs Free Energy 0.626275 Eh
Sum of electronic and zero-point Energies -2188.382913 Eh
Sum of electronic and thermal Energies -2188.339179 Eh
Sum of electronic and thermal Enthalpies -2188.338235 Eh
Sum of electronic and thermal Free Energies -2188.460692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0792 5.1024 1.8747 5.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9741 -265.2581 -267.2855 -1.7950 -5.1241 -10.3320

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