GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-23-ts-c5-c6/3l-phdavephos-23-ts-c5-c6-opt 3l-phdavephos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4325
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: -2315.54456254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3224 4.4604 -1.6721 4.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9912 -274.5966 -274.6195 12.1980 1.4198 -4.6722

JOB |

Energies

Energy Value Units
SCF Done: -2315.54456254 Eh
Zero-point correction 0.634795 Eh
Thermal correction to Energy 0.678210 Eh
Thermal correction to Enthalpy 0.679154 Eh
Thermal correction to Gibbs Free Energy 0.559070 Eh
Sum of electronic and zero-point Energies -2314.909767 Eh
Sum of electronic and thermal Energies -2314.866352 Eh
Sum of electronic and thermal Enthalpies -2314.865408 Eh
Sum of electronic and thermal Free Energies -2314.985493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3224 4.4604 -1.6722 4.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9917 -274.5968 -274.6198 12.1980 1.4198 -4.6721

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