GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-44-ts-t3-p1 9b-cptjohnphos-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2121
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C54H64O2P2Pd
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: -3052.56121798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1673 2.4506 -3.7297 4.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.2152 -373.0891 -371.8564 -1.8403 4.1044 8.3941

JOB |

Energies

Energy Value Units
SCF Done: -3052.56121798 Eh
Zero-point correction 1.021320 Eh
Thermal correction to Energy 1.080445 Eh
Thermal correction to Enthalpy 1.081389 Eh
Thermal correction to Gibbs Free Energy 0.926251 Eh
Sum of electronic and zero-point Energies -3051.539898 Eh
Sum of electronic and thermal Energies -3051.480773 Eh
Sum of electronic and thermal Enthalpies -3051.479829 Eh
Sum of electronic and thermal Free Energies -3051.634967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1674 2.4506 -3.7297 4.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.2153 -373.0891 -371.8564 -1.8403 4.1045 8.3941

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