GENERAL INFO

Title: /3g-sphos/3g-sphos-12-ts-rxt-t1 3g-sphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2458
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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: -2341.36982330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1172 2.4226 -4.9061 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8272 -277.1457 -284.9271 5.2385 -8.3663 2.9323

JOB |

Energies

Energy Value Units
SCF Done: -2341.36982330 Eh
Zero-point correction 0.741971 Eh
Thermal correction to Energy 0.786812 Eh
Thermal correction to Enthalpy 0.787756 Eh
Thermal correction to Gibbs Free Energy 0.665534 Eh
Sum of electronic and zero-point Energies -2340.627852 Eh
Sum of electronic and thermal Energies -2340.583011 Eh
Sum of electronic and thermal Enthalpies -2340.582067 Eh
Sum of electronic and thermal Free Energies -2340.704289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1172 2.4226 -4.9061 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8271 -277.1457 -284.9273 5.2381 -8.3664 2.9322

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