GENERAL INFO

Title: /3o-davephos/3o-davephos-23-ts-c5-c6/3o-davephos-23-ts-c5-c6-opt 3o-davephos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4109
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: -2322.74497648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9591 4.5759 -2.1683 5.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7058 -296.2282 -288.2241 0.1232 5.0570 4.1493

JOB |

Energies

Energy Value Units
SCF Done: -2322.74497648 Eh
Zero-point correction 0.769565 Eh
Thermal correction to Energy 0.815840 Eh
Thermal correction to Enthalpy 0.816784 Eh
Thermal correction to Gibbs Free Energy 0.691884 Eh
Sum of electronic and zero-point Energies -2321.975412 Eh
Sum of electronic and thermal Energies -2321.929136 Eh
Sum of electronic and thermal Enthalpies -2321.928192 Eh
Sum of electronic and thermal Free Energies -2322.053092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9591 4.5758 -2.1683 5.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7057 -296.2276 -288.2239 0.1232 5.0571 4.1494

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