GENERAL INFO

Title: /3h-ruphos/3h-ruphos-02-ts-rxt-c1 3h-ruphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2446
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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: -2498.31133297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2067 -0.9945 4.0687 5.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.4565 -304.7922 -307.2595 7.9288 -12.5589 3.4717

JOB |

Energies

Energy Value Units
SCF Done: -2498.31133297 Eh
Zero-point correction 0.850780 Eh
Thermal correction to Energy 0.901238 Eh
Thermal correction to Enthalpy 0.902182 Eh
Thermal correction to Gibbs Free Energy 0.768983 Eh
Sum of electronic and zero-point Energies -2497.460553 Eh
Sum of electronic and thermal Energies -2497.410095 Eh
Sum of electronic and thermal Enthalpies -2497.409151 Eh
Sum of electronic and thermal Free Energies -2497.542350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2067 -0.9945 4.0687 5.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.4563 -304.7920 -307.2594 7.9287 -12.5589 3.4716

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