GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-12-ts-rxt-t1 9c-etjohnphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/560
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H30BO4PPd
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: -1801.24062833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7137 -3.1113 -2.2150 6.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4455 -210.9397 -217.1538 -5.2964 -5.8313 -2.4994

JOB |

Energies

Energy Value Units
SCF Done: -1801.24062833 Eh
Zero-point correction 0.493767 Eh
Thermal correction to Energy 0.527469 Eh
Thermal correction to Enthalpy 0.528413 Eh
Thermal correction to Gibbs Free Energy 0.429029 Eh
Sum of electronic and zero-point Energies -1800.746861 Eh
Sum of electronic and thermal Energies -1800.713160 Eh
Sum of electronic and thermal Enthalpies -1800.712216 Eh
Sum of electronic and thermal Free Energies -1800.811600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7137 -3.1113 -2.2150 6.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4455 -210.9397 -217.1538 -5.2964 -5.8314 -2.4994

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