GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-17-ts-t2-t3 9c-etjohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/550
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H32BO5PPd
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: -1877.55463165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4000 -0.2240 1.6241 2.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7311 -212.2369 -224.4801 -3.3491 -1.7689 11.3373

JOB |

Energies

Energy Value Units
SCF Done: -1877.55463165 Eh
Zero-point correction 0.517521 Eh
Thermal correction to Energy 0.554981 Eh
Thermal correction to Enthalpy 0.555925 Eh
Thermal correction to Gibbs Free Energy 0.446669 Eh
Sum of electronic and zero-point Energies -1877.037111 Eh
Sum of electronic and thermal Energies -1876.999651 Eh
Sum of electronic and thermal Enthalpies -1876.998707 Eh
Sum of electronic and thermal Free Energies -1877.107963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4000 -0.2240 1.6241 2.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7311 -212.2369 -224.4800 -3.3490 -1.7688 11.3373

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