GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome20-ts-t3-t4/3h-ptbu3-6ome20-ts-t3-t4-opt 3h_ptbu3_6ome20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5565
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H39O3PPd
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: -1592.41849811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 0.4997 0.0070 0.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3374 -184.6509 -204.7454 12.4700 -0.5535 -1.1440

JOB |

Energies

Energy Value Units
SCF Done: -1592.41849811 Eh
Zero-point correction 0.557104 Eh
Thermal correction to Energy 0.591827 Eh
Thermal correction to Enthalpy 0.592771 Eh
Thermal correction to Gibbs Free Energy 0.493928 Eh
Sum of electronic and zero-point Energies -1591.861394 Eh
Sum of electronic and thermal Energies -1591.826671 Eh
Sum of electronic and thermal Enthalpies -1591.825727 Eh
Sum of electronic and thermal Free Energies -1591.924570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 0.4997 0.0071 0.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3376 -184.6509 -204.7453 12.4700 -0.5535 -1.1441

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