GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-61-ts-t3rh-t3ob 3p-me4tbuxphos-61-ts-t3rh-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2200
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.19594642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8621 -1.3653 4.0010 4.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9977 -328.7418 -299.7290 -2.0140 8.8460 0.7756

JOB |

Energies

Energy Value Units
SCF Done: -2468.19594642 Eh
Zero-point correction 0.957443 Eh
Thermal correction to Energy 1.015830 Eh
Thermal correction to Enthalpy 1.016774 Eh
Thermal correction to Gibbs Free Energy 0.867890 Eh
Sum of electronic and zero-point Energies -2467.238503 Eh
Sum of electronic and thermal Energies -2467.180116 Eh
Sum of electronic and thermal Enthalpies -2467.179172 Eh
Sum of electronic and thermal Free Energies -2467.328057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8621 -1.3653 4.0010 4.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9977 -328.7418 -299.7290 -2.0140 8.8460 0.7757

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