GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-04-ts-c1-c2/9b-cptjohnphos-04-ts-c1-c2-opt 9b-cptjohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3165
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H38BO4PPd
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: -2034.25020746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6484 -3.2783 -2.9444 4.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2668 -244.1517 -243.4604 -5.5348 4.0836 -3.9712

JOB |

Energies

Energy Value Units
SCF Done: -2034.25020746 Eh
Zero-point correction 0.620445 Eh
Thermal correction to Energy 0.658861 Eh
Thermal correction to Enthalpy 0.659805 Eh
Thermal correction to Gibbs Free Energy 0.551126 Eh
Sum of electronic and zero-point Energies -2033.629762 Eh
Sum of electronic and thermal Energies -2033.591346 Eh
Sum of electronic and thermal Enthalpies -2033.590402 Eh
Sum of electronic and thermal Free Energies -2033.699082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6484 -3.2784 -2.9444 4.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2667 -244.1516 -243.4603 -5.5349 4.0836 -3.9712

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