GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-12-ts-rxt-t1/3l-phdavephos-12-ts-rxt-t1-opt 3l-phdavephos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4347
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H35BNO4PPd
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: -2239.24408215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5398 -0.3892 -3.0968 6.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0473 -265.4658 -264.3519 -0.3813 -15.6058 -3.1566

JOB |

Energies

Energy Value Units
SCF Done: -2239.24408215 Eh
Zero-point correction 0.614112 Eh
Thermal correction to Energy 0.655513 Eh
Thermal correction to Enthalpy 0.656457 Eh
Thermal correction to Gibbs Free Energy 0.540954 Eh
Sum of electronic and zero-point Energies -2238.629970 Eh
Sum of electronic and thermal Energies -2238.588569 Eh
Sum of electronic and thermal Enthalpies -2238.587625 Eh
Sum of electronic and thermal Free Energies -2238.703128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5398 -0.3892 -3.0968 6.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0473 -265.4661 -264.3522 -0.3814 -15.6057 -3.1566

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