GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-02-ts-rxt-c1 3d-cyjohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1372
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
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: -2112.72348485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6288 -4.4805 2.0076 4.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3267 -264.2346 -253.2536 10.5196 7.0950 -3.1086

JOB |

Energies

Energy Value Units
SCF Done: -2112.72348485 Eh
Zero-point correction 0.677453 Eh
Thermal correction to Energy 0.717604 Eh
Thermal correction to Enthalpy 0.718548 Eh
Thermal correction to Gibbs Free Energy 0.606525 Eh
Sum of electronic and zero-point Energies -2112.046031 Eh
Sum of electronic and thermal Energies -2112.005881 Eh
Sum of electronic and thermal Enthalpies -2112.004937 Eh
Sum of electronic and thermal Free Energies -2112.116960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6288 -4.4805 2.0076 4.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3267 -264.2346 -253.2537 10.5197 7.0949 -3.1086

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