GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-07-ts-c2-c3/3l-phdavephos-07-ts-c2-c3-opt 3l-phdavephos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4357
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H37BNO5PPd
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: -2315.58944290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5499 4.9461 2.4667 5.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8567 -264.8141 -267.9355 7.6487 -1.7640 -0.7091

JOB |

Energies

Energy Value Units
SCF Done: -2315.58944290 Eh
Zero-point correction 0.639313 Eh
Thermal correction to Energy 0.682972 Eh
Thermal correction to Enthalpy 0.683916 Eh
Thermal correction to Gibbs Free Energy 0.562952 Eh
Sum of electronic and zero-point Energies -2314.950130 Eh
Sum of electronic and thermal Energies -2314.906471 Eh
Sum of electronic and thermal Enthalpies -2314.905527 Eh
Sum of electronic and thermal Free Energies -2315.026491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5500 4.9461 2.4667 5.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8564 -264.8138 -267.9353 7.6487 -1.7639 -0.7090

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