GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome07-ts-c2-c3/3h-ptbu3-6ome07-ts-c2-c3-opt 3h_ptbu3_6ome07_ts_c2_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5591
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H42BO6PPd
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: -1844.51510204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6161 4.0785 1.8058 4.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8634 -218.0456 -211.9358 -6.5921 13.2065 -0.0939

JOB |

Energies

Energy Value Units
SCF Done: -1844.51510204 Eh
Zero-point correction 0.612082 Eh
Thermal correction to Energy 0.651691 Eh
Thermal correction to Enthalpy 0.652635 Eh
Thermal correction to Gibbs Free Energy 0.544415 Eh
Sum of electronic and zero-point Energies -1843.903020 Eh
Sum of electronic and thermal Energies -1843.863411 Eh
Sum of electronic and thermal Enthalpies -1843.862467 Eh
Sum of electronic and thermal Free Energies -1843.970687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6161 4.0784 1.8059 4.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8641 -218.0456 -211.9358 -6.5921 13.2067 -0.0939

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