GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-10-ts-c3-c4 9e-pcbu3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/454
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H31O2PPd
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: -1474.45916799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3994 -3.7592 -1.5738 5.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0669 -184.6913 -169.7358 -0.3953 2.2751 -1.8965

JOB |

Energies

Energy Value Units
SCF Done: -1474.45916799 Eh
Zero-point correction 0.465209 Eh
Thermal correction to Energy 0.493200 Eh
Thermal correction to Enthalpy 0.494144 Eh
Thermal correction to Gibbs Free Energy 0.406646 Eh
Sum of electronic and zero-point Energies -1473.993959 Eh
Sum of electronic and thermal Energies -1473.965968 Eh
Sum of electronic and thermal Enthalpies -1473.965024 Eh
Sum of electronic and thermal Free Energies -1474.052522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3994 -3.7593 -1.5737 5.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0669 -184.6914 -169.7358 -0.3954 2.2751 -1.8965

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