GENERAL INFO

Title: /3n-cymephos/3n-cymephos-25-ts-t5-t6/3n-cymephos-25-ts-t5-t6-opt 3n-cymephos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4159
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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: -2228.27777630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8329 1.0975 -0.0531 1.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6055 -271.7358 -278.6191 5.0677 1.7606 -5.6889

JOB |

Energies

Energy Value Units
SCF Done: -2228.27777630 Eh
Zero-point correction 0.725381 Eh
Thermal correction to Energy 0.769404 Eh
Thermal correction to Enthalpy 0.770349 Eh
Thermal correction to Gibbs Free Energy 0.649314 Eh
Sum of electronic and zero-point Energies -2227.552395 Eh
Sum of electronic and thermal Energies -2227.508372 Eh
Sum of electronic and thermal Enthalpies -2227.507428 Eh
Sum of electronic and thermal Free Energies -2227.628463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8329 1.0975 -0.0531 1.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6053 -271.7357 -278.6191 5.0677 1.7608 -5.6889

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