GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-40-ts-t2-p1 9e-pcbu3-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2108
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H53BO4P2Pd
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: -2460.22363275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3381 3.9602 -1.5277 4.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5479 -286.6595 -273.9738 1.7741 1.8150 2.0784

JOB |

Energies

Energy Value Units
SCF Done: -2460.22363275 Eh
Zero-point correction 0.791675 Eh
Thermal correction to Energy 0.839304 Eh
Thermal correction to Enthalpy 0.840248 Eh
Thermal correction to Gibbs Free Energy 0.709455 Eh
Sum of electronic and zero-point Energies -2459.431958 Eh
Sum of electronic and thermal Energies -2459.384328 Eh
Sum of electronic and thermal Enthalpies -2459.383384 Eh
Sum of electronic and thermal Free Energies -2459.514178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3382 3.9602 -1.5277 4.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5481 -286.6595 -273.9738 1.7740 1.8151 2.0783

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