GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-04-ts-c1-c2 3m-tbudavephos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/937
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H43BNO4PPd
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: -2091.85963170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8289 -4.1117 -0.9734 5.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7172 -250.6681 -257.5049 13.5352 0.4497 -0.7582

JOB |

Energies

Energy Value Units
SCF Done: -2091.85963170 Eh
Zero-point correction 0.673036 Eh
Thermal correction to Energy 0.716338 Eh
Thermal correction to Enthalpy 0.717282 Eh
Thermal correction to Gibbs Free Energy 0.601621 Eh
Sum of electronic and zero-point Energies -2091.186596 Eh
Sum of electronic and thermal Energies -2091.143294 Eh
Sum of electronic and thermal Enthalpies -2091.142350 Eh
Sum of electronic and thermal Free Energies -2091.258010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8288 -4.1116 -0.9734 5.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7177 -250.6683 -257.5050 13.5351 0.4496 -0.7583

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