GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn07-ts-c2-c3/3t-tbujohnphos-6cn07-ts-c2-c3-opt 3t_tbujohnphos_6cn07_ts_c2_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5367
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39BNO5PPd
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: -2126.58903578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0575 3.2596 0.6457 9.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5351 -247.3873 -253.9910 -12.4944 -16.1538 -14.4157

JOB |

Energies

Energy Value Units
SCF Done: -2126.58903578 Eh
Zero-point correction 0.628341 Eh
Thermal correction to Energy 0.670859 Eh
Thermal correction to Enthalpy 0.671803 Eh
Thermal correction to Gibbs Free Energy 0.556402 Eh
Sum of electronic and zero-point Energies -2125.960695 Eh
Sum of electronic and thermal Energies -2125.918177 Eh
Sum of electronic and thermal Enthalpies -2125.917233 Eh
Sum of electronic and thermal Free Energies -2126.032634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0575 3.2596 0.6457 9.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5344 -247.3872 -253.9910 -12.4943 -16.1537 -14.4157

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