GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome04-ts-c1-c2/3t-tbujohnphos-6ome04-ts-c1-c2-opt 3t_tbujohnphos_6ome04_ts_c1_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5299
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO5PPd
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: -2072.46912334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2538 4.3672 -4.4909 6.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9222 -241.6669 -252.1096 12.5752 -0.8631 1.5413

JOB |

Energies

Energy Value Units
SCF Done: -2072.46912334 Eh
Zero-point correction 0.633026 Eh
Thermal correction to Energy 0.675293 Eh
Thermal correction to Enthalpy 0.676237 Eh
Thermal correction to Gibbs Free Energy 0.561660 Eh
Sum of electronic and zero-point Energies -2071.836097 Eh
Sum of electronic and thermal Energies -2071.793830 Eh
Sum of electronic and thermal Enthalpies -2071.792886 Eh
Sum of electronic and thermal Free Energies -2071.907463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2538 4.3672 -4.4909 6.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9223 -241.6668 -252.1093 12.5752 -0.8632 1.5412

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