GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-10-ts-c3-c4 3k-tbujohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1048
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H37O2PPd
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: -1782.40764322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 -2.9961 3.6592 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3399 -216.8291 -224.5721 1.2688 1.5091 8.3216

JOB |

Energies

Energy Value Units
SCF Done: -1782.40764322 Eh
Zero-point correction 0.574258 Eh
Thermal correction to Energy 0.610266 Eh
Thermal correction to Enthalpy 0.611210 Eh
Thermal correction to Gibbs Free Energy 0.508849 Eh
Sum of electronic and zero-point Energies -1781.833385 Eh
Sum of electronic and thermal Energies -1781.797378 Eh
Sum of electronic and thermal Enthalpies -1781.796433 Eh
Sum of electronic and thermal Free Energies -1781.898794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 -2.9960 3.6592 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3399 -216.8289 -224.5720 1.2687 1.5090 8.3216

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