GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-20-ts-t3-t4 3l-tbumephos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/955
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O2PPd
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: -1821.64742219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2915 -0.5394 -0.5873 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8332 -220.5530 -236.5294 -1.0008 -6.5784 -6.7646

JOB |

Energies

Energy Value Units
SCF Done: -1821.64742219 Eh
Zero-point correction 0.600678 Eh
Thermal correction to Energy 0.638524 Eh
Thermal correction to Enthalpy 0.639468 Eh
Thermal correction to Gibbs Free Energy 0.532942 Eh
Sum of electronic and zero-point Energies -1821.046744 Eh
Sum of electronic and thermal Energies -1821.008898 Eh
Sum of electronic and thermal Enthalpies -1821.007954 Eh
Sum of electronic and thermal Free Energies -1821.114480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2915 -0.5394 -0.5873 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8331 -220.5529 -236.5294 -1.0008 -6.5784 -6.7646

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