GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-53-ts-ref 3d-cyjohnphos-53-ts-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1298
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H41O4PPd
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: -1858.94510642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2354 2.1969 0.9607 2.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2190 -226.2833 -224.9533 -0.8360 5.7260 4.0365

JOB |

Energies

Energy Value Units
SCF Done: -1858.94510642 Eh
Zero-point correction 0.628862 Eh
Thermal correction to Energy 0.664680 Eh
Thermal correction to Enthalpy 0.665624 Eh
Thermal correction to Gibbs Free Energy 0.560882 Eh
Sum of electronic and zero-point Energies -1858.316244 Eh
Sum of electronic and thermal Energies -1858.280426 Eh
Sum of electronic and thermal Enthalpies -1858.279482 Eh
Sum of electronic and thermal Free Energies -1858.384225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2354 2.1969 0.9607 2.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2190 -226.2832 -224.9532 -0.8360 5.7260 4.0365

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