GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-10-ts-c3-c4 3l-tbumephos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/972
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: -1821.64629518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9890 -3.1410 3.2675 4.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3382 -224.9530 -231.4965 -2.5790 -1.5563 6.0085

JOB |

Energies

Energy Value Units
SCF Done: -1821.64629518 Eh
Zero-point correction 0.600854 Eh
Thermal correction to Energy 0.638490 Eh
Thermal correction to Enthalpy 0.639434 Eh
Thermal correction to Gibbs Free Energy 0.534418 Eh
Sum of electronic and zero-point Energies -1821.045441 Eh
Sum of electronic and thermal Energies -1821.007806 Eh
Sum of electronic and thermal Enthalpies -1821.006861 Eh
Sum of electronic and thermal Free Energies -1821.111878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9891 -3.1410 3.2675 4.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3380 -224.9527 -231.4964 -2.5789 -1.5562 6.0085

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