GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1/9c-etjohnphos-02-ts-rxt-c1-opt 9c-etjohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3109
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: -1801.23306208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0128 3.7763 -0.7560 5.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0078 -201.4698 -214.6600 -7.4652 -3.0189 -9.7487

JOB |

Energies

Energy Value Units
SCF Done: -1801.23306208 Eh
Zero-point correction 0.492976 Eh
Thermal correction to Energy 0.527050 Eh
Thermal correction to Enthalpy 0.527994 Eh
Thermal correction to Gibbs Free Energy 0.428056 Eh
Sum of electronic and zero-point Energies -1800.740086 Eh
Sum of electronic and thermal Energies -1800.706012 Eh
Sum of electronic and thermal Enthalpies -1800.705068 Eh
Sum of electronic and thermal Free Energies -1800.805006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0129 3.7763 -0.7560 5.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0081 -201.4701 -214.6601 -7.4652 -3.0189 -9.7487

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