GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome10-ts-c3-c4/3h-ptbu3-6ome10-ts-c3-c4-opt 3h_ptbu3_6ome10_ts_c3_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5585
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: -1592.41535438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1702 -4.0295 4.4721 6.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8829 -195.2371 -166.0344 2.5571 -3.1795 -5.2067

JOB |

Energies

Energy Value Units
SCF Done: -1592.41535438 Eh
Zero-point correction 0.557453 Eh
Thermal correction to Energy 0.592066 Eh
Thermal correction to Enthalpy 0.593010 Eh
Thermal correction to Gibbs Free Energy 0.494814 Eh
Sum of electronic and zero-point Energies -1591.857901 Eh
Sum of electronic and thermal Energies -1591.823289 Eh
Sum of electronic and thermal Enthalpies -1591.822344 Eh
Sum of electronic and thermal Free Energies -1591.920541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1702 -4.0295 4.4721 6.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8829 -195.2372 -166.0344 2.5571 -3.1795 -5.2067

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