GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-07-ts-c2-c3/3k-phjohnphos-07-ts-c2-c3-opt 3k-phjohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4411
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.89183032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 4.3388 3.1478 5.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6326 -249.8574 -253.6458 -1.5762 -0.2876 -9.3442

JOB |

Energies

Energy Value Units
SCF Done: -2181.89183032 Eh
Zero-point correction 0.569085 Eh
Thermal correction to Energy 0.608563 Eh
Thermal correction to Enthalpy 0.609507 Eh
Thermal correction to Gibbs Free Energy 0.496493 Eh
Sum of electronic and zero-point Energies -2181.322746 Eh
Sum of electronic and thermal Energies -2181.283267 Eh
Sum of electronic and thermal Enthalpies -2181.282323 Eh
Sum of electronic and thermal Free Energies -2181.395337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 4.3388 3.1478 5.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6331 -249.8576 -253.6458 -1.5761 -0.2876 -9.3442

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