GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn20-ts-t3-t4/3h-ptbu3-6cn20-ts-t3-t4-opt 3h_ptbu3_6cn20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5639
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H36NO2PPd
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: -1570.17776987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4318 2.3147 0.6681 7.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8218 -182.0581 -200.9286 -5.9509 -7.0838 -2.8234

JOB |

Energies

Energy Value Units
SCF Done: -1570.17776987 Eh
Zero-point correction 0.524167 Eh
Thermal correction to Energy 0.558221 Eh
Thermal correction to Enthalpy 0.559165 Eh
Thermal correction to Gibbs Free Energy 0.461363 Eh
Sum of electronic and zero-point Energies -1569.653603 Eh
Sum of electronic and thermal Energies -1569.619549 Eh
Sum of electronic and thermal Enthalpies -1569.618605 Eh
Sum of electronic and thermal Free Energies -1569.716407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4318 2.3147 0.6681 7.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8216 -182.0581 -200.9286 -5.9508 -7.0838 -2.8234

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