GENERAL INFO

Title: /3i-xphos/3i-xphos-02-ts-rxt-c1 3i-xphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2420
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: -2465.82129843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2528 3.6448 -1.6718 5.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.0884 -317.6002 -316.2042 -12.6834 -0.9259 5.3269

JOB |

Energies

Energy Value Units
SCF Done: -2465.82129843 Eh
Zero-point correction 0.922567 Eh
Thermal correction to Energy 0.976273 Eh
Thermal correction to Enthalpy 0.977218 Eh
Thermal correction to Gibbs Free Energy 0.835714 Eh
Sum of electronic and zero-point Energies -2464.898731 Eh
Sum of electronic and thermal Energies -2464.845025 Eh
Sum of electronic and thermal Enthalpies -2464.844081 Eh
Sum of electronic and thermal Free Energies -2464.985585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2528 3.6448 -1.6718 5.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.0883 -317.6002 -316.2042 -12.6833 -0.9260 5.3269

Report data Creative Commons License
This HTML file Creative Commons License