GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-38-ts-yb-c1/3j-iprjohnphos-38-ts-yb-c1-opt 3j-iprjohnphos-38-ts-yb-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4443
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.00548013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5204 5.8303 -0.5747 6.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9417 -221.4298 -232.7012 -1.5198 -1.7780 6.3584

JOB |

Energies

Energy Value Units
SCF Done: -1956.00548013 Eh
Zero-point correction 0.574252 Eh
Thermal correction to Energy 0.612996 Eh
Thermal correction to Enthalpy 0.613940 Eh
Thermal correction to Gibbs Free Energy 0.506305 Eh
Sum of electronic and zero-point Energies -1955.431228 Eh
Sum of electronic and thermal Energies -1955.392484 Eh
Sum of electronic and thermal Enthalpies -1955.391540 Eh
Sum of electronic and thermal Free Energies -1955.499175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5204 5.8303 -0.5747 6.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9417 -221.4298 -232.7011 -1.5198 -1.7780 6.3584

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