GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4 9a-cbujohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/669
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H33O2PPd
Calculation type: Geometry optimization TS
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: -1779.98123727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5575 -2.2688 4.3568 5.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5263 -213.2582 -218.9147 -0.0884 1.5736 8.9230

JOB |

Energies

Energy Value Units
SCF Done: -1779.98123727 Eh
Zero-point correction 0.534272 Eh
Thermal correction to Energy 0.567540 Eh
Thermal correction to Enthalpy 0.568484 Eh
Thermal correction to Gibbs Free Energy 0.470104 Eh
Sum of electronic and zero-point Energies -1779.446965 Eh
Sum of electronic and thermal Energies -1779.413697 Eh
Sum of electronic and thermal Enthalpies -1779.412753 Eh
Sum of electronic and thermal Free Energies -1779.511134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5575 -2.2688 4.3568 5.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5262 -213.2583 -218.9149 -0.0883 1.5734 8.9229

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