GENERAL INFO

Title: /3r-xphos/3r-xphos-14-ts-t1-t2/3r-xphos-14-ts-t1-t2-opt 3r-xphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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: -2465.83774147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3207 1.4028 -0.7933 2.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2561 -321.7306 -319.4647 -2.2013 -7.4941 -5.7468

JOB |

Energies

Energy Value Units
SCF Done: -2465.83774147 Eh
Zero-point correction 0.922685 Eh
Thermal correction to Energy 0.976358 Eh
Thermal correction to Enthalpy 0.977302 Eh
Thermal correction to Gibbs Free Energy 0.837057 Eh
Sum of electronic and zero-point Energies -2464.915056 Eh
Sum of electronic and thermal Energies -2464.861383 Eh
Sum of electronic and thermal Enthalpies -2464.860439 Eh
Sum of electronic and thermal Free Energies -2465.000684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3207 1.4027 -0.7933 2.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2563 -321.7308 -319.4648 -2.2012 -7.4941 -5.7468

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