GENERAL INFO

Title: /3o-davephos/3o-davephos-25-ts-t5-t6/3o-davephos-25-ts-t5-t6-opt 3o-davephos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4105
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: -2322.74581978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1848 1.1125 0.2371 1.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1840 -277.1845 -289.7618 -0.5343 -1.5177 -0.0375

JOB |

Energies

Energy Value Units
SCF Done: -2322.74581978 Eh
Zero-point correction 0.769062 Eh
Thermal correction to Energy 0.815984 Eh
Thermal correction to Enthalpy 0.816929 Eh
Thermal correction to Gibbs Free Energy 0.689237 Eh
Sum of electronic and zero-point Energies -2321.976758 Eh
Sum of electronic and thermal Energies -2321.929835 Eh
Sum of electronic and thermal Enthalpies -2321.928891 Eh
Sum of electronic and thermal Free Energies -2322.056582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1848 1.1125 0.2370 1.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1842 -277.1847 -289.7618 -0.5344 -1.5175 -0.0374

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