GENERAL INFO

Title: /3e-cymephos/3e-cymephos-07-ts-c2-c3 3e-cymephos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1272
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: -2228.32706408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8904 -4.1462 -2.4776 5.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4966 -276.6048 -268.2446 -4.1588 -0.9913 -5.5648

JOB |

Energies

Energy Value Units
SCF Done: -2228.32706408 Eh
Zero-point correction 0.731350 Eh
Thermal correction to Energy 0.774798 Eh
Thermal correction to Enthalpy 0.775742 Eh
Thermal correction to Gibbs Free Energy 0.656793 Eh
Sum of electronic and zero-point Energies -2227.595714 Eh
Sum of electronic and thermal Energies -2227.552266 Eh
Sum of electronic and thermal Enthalpies -2227.551322 Eh
Sum of electronic and thermal Free Energies -2227.670271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8904 -4.1463 -2.4775 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4968 -276.6049 -268.2451 -4.1589 -0.9911 -5.5647

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