GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-10-ts-c3-c4 3d-cyjohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1357
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H41O2PPd
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: -1936.98263414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3659 3.7508 -3.0292 4.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6439 -247.7127 -241.2736 1.9503 0.0211 11.6733

JOB |

Energies

Energy Value Units
SCF Done: -1936.98263414 Eh
Zero-point correction 0.649252 Eh
Thermal correction to Energy 0.686430 Eh
Thermal correction to Enthalpy 0.687374 Eh
Thermal correction to Gibbs Free Energy 0.581205 Eh
Sum of electronic and zero-point Energies -1936.333383 Eh
Sum of electronic and thermal Energies -1936.296204 Eh
Sum of electronic and thermal Enthalpies -1936.295260 Eh
Sum of electronic and thermal Free Energies -1936.401429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3659 3.7508 -3.0291 4.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6438 -247.7128 -241.2737 1.9503 0.0211 11.6732

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