GENERAL INFO

Title: /3i-xphos/3i-xphos-07-ts-c2-c3 3i-xphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2415
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.19152095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 4.1391 1.5850 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.0082 -322.3363 -328.3373 -2.9650 1.9623 1.2510

JOB |

Energies

Energy Value Units
SCF Done: -2542.19152095 Eh
Zero-point correction 0.950460 Eh
Thermal correction to Energy 1.005404 Eh
Thermal correction to Enthalpy 1.006349 Eh
Thermal correction to Gibbs Free Energy 0.863879 Eh
Sum of electronic and zero-point Energies -2541.241061 Eh
Sum of electronic and thermal Energies -2541.186117 Eh
Sum of electronic and thermal Enthalpies -2541.185172 Eh
Sum of electronic and thermal Free Energies -2541.327642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 4.1391 1.5850 4.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.0084 -322.3362 -328.3372 -2.9650 1.9621 1.2510

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