GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-20-ts-t3-t4 9a-cbujohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/649
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H33O2PPd
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: -1779.97471470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6257 0.1164 -0.6370 2.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5644 -208.3949 -227.0375 -2.2102 4.7937 -5.5596

JOB |

Energies

Energy Value Units
SCF Done: -1779.97471470 Eh
Zero-point correction 0.533643 Eh
Thermal correction to Energy 0.567437 Eh
Thermal correction to Enthalpy 0.568382 Eh
Thermal correction to Gibbs Free Energy 0.466598 Eh
Sum of electronic and zero-point Energies -1779.441072 Eh
Sum of electronic and thermal Energies -1779.407277 Eh
Sum of electronic and thermal Enthalpies -1779.406333 Eh
Sum of electronic and thermal Free Energies -1779.508117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6257 0.1164 -0.6370 2.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5641 -208.3948 -227.0373 -2.2101 4.7937 -5.5596

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