GENERAL INFO

Title: /3e-cymephos/3e-cymephos-14-ts-t1-t2 3e-cymephos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1259
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO4PPd
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: -2151.96625297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6461 -0.3239 -1.6361 4.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.0609 -272.9191 -262.0799 11.4648 6.3329 -8.7571

JOB |

Energies

Energy Value Units
SCF Done: -2151.96625297 Eh
Zero-point correction 0.703761 Eh
Thermal correction to Energy 0.745943 Eh
Thermal correction to Enthalpy 0.746887 Eh
Thermal correction to Gibbs Free Energy 0.629184 Eh
Sum of electronic and zero-point Energies -2151.262492 Eh
Sum of electronic and thermal Energies -2151.220310 Eh
Sum of electronic and thermal Enthalpies -2151.219366 Eh
Sum of electronic and thermal Free Energies -2151.337069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6461 -0.3239 -1.6361 4.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.0609 -272.9191 -262.0799 11.4648 6.3330 -8.7571

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