GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-10-ts-c3-c4 9b-cptjohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/617
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H37O2PPd
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: -1858.50410378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0985 -0.7441 -4.7260 4.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8773 -223.1611 -238.5573 1.8027 0.2466 -4.3266

JOB |

Energies

Energy Value Units
SCF Done: -1858.50410378 Eh
Zero-point correction 0.592218 Eh
Thermal correction to Energy 0.627487 Eh
Thermal correction to Enthalpy 0.628431 Eh
Thermal correction to Gibbs Free Energy 0.525426 Eh
Sum of electronic and zero-point Energies -1857.911885 Eh
Sum of electronic and thermal Energies -1857.876617 Eh
Sum of electronic and thermal Enthalpies -1857.875673 Eh
Sum of electronic and thermal Free Energies -1857.978677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0985 -0.7441 -4.7260 4.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8771 -223.1611 -238.5572 1.8027 0.2467 -4.3267

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