GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome20-ts-t3-t4/3t-tbujohnphos-6ome20-ts-t3-t4-opt 3t_tbujohnphos_6ome20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5267
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O3PPd
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: -1896.72985288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5629 -0.1243 0.2390 0.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3285 -223.9913 -245.2378 6.2035 6.3864 3.2448

JOB |

Energies

Energy Value Units
SCF Done: -1896.72985288 Eh
Zero-point correction 0.605563 Eh
Thermal correction to Energy 0.644286 Eh
Thermal correction to Enthalpy 0.645230 Eh
Thermal correction to Gibbs Free Energy 0.536447 Eh
Sum of electronic and zero-point Energies -1896.124290 Eh
Sum of electronic and thermal Energies -1896.085567 Eh
Sum of electronic and thermal Enthalpies -1896.084623 Eh
Sum of electronic and thermal Free Energies -1896.193405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5629 -0.1243 0.2390 0.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3285 -223.9911 -245.2378 6.2034 6.3865 3.2448

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