GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome04-ts-c1-c2/3h-ptbu3-6ome04-ts-c1-c2-opt 3h_ptbu3_6ome04_ts_c1_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5597
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H40BO5PPd
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: -1768.15826681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3550 -6.3244 -1.4032 6.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5088 -206.4225 -206.4263 -13.4372 6.8038 -9.2199

JOB |

Energies

Energy Value Units
SCF Done: -1768.15826681 Eh
Zero-point correction 0.585169 Eh
Thermal correction to Energy 0.623026 Eh
Thermal correction to Enthalpy 0.623970 Eh
Thermal correction to Gibbs Free Energy 0.520285 Eh
Sum of electronic and zero-point Energies -1767.573098 Eh
Sum of electronic and thermal Energies -1767.535241 Eh
Sum of electronic and thermal Enthalpies -1767.534296 Eh
Sum of electronic and thermal Free Energies -1767.637982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3551 -6.3244 -1.4032 6.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5089 -206.4225 -206.4263 -13.4371 6.8038 -9.2199

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