GENERAL INFO

Title: /3o-davephos/3o-davephos-07-ts-c2-c3/3o-davephos-07-ts-c2-c3-opt 3o-davephos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4141
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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: -2322.79744332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6539 3.2384 3.7292 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0196 -277.7406 -295.0062 3.8803 -3.2806 -4.8074

JOB |

Energies

Energy Value Units
SCF Done: -2322.79744332 Eh
Zero-point correction 0.775290 Eh
Thermal correction to Energy 0.821375 Eh
Thermal correction to Enthalpy 0.822319 Eh
Thermal correction to Gibbs Free Energy 0.697727 Eh
Sum of electronic and zero-point Energies -2322.022153 Eh
Sum of electronic and thermal Energies -2321.976069 Eh
Sum of electronic and thermal Enthalpies -2321.975124 Eh
Sum of electronic and thermal Free Energies -2322.099716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6538 3.2385 3.7292 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0196 -277.7405 -295.0063 3.8802 -3.2807 -4.8073

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