GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome02-ts-rxt-c1/3h-ptbu3-6ome02-ts-rxt-c1-opt 3h_ptbu3_6ome02_ts_rxt_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5601
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: -1768.15956903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 5.9024 0.3535 5.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5027 -206.8199 -204.3031 -13.3314 -13.1782 2.5159

JOB |

Energies

Energy Value Units
SCF Done: -1768.15956903 Eh
Zero-point correction 0.585601 Eh
Thermal correction to Energy 0.623326 Eh
Thermal correction to Enthalpy 0.624270 Eh
Thermal correction to Gibbs Free Energy 0.520492 Eh
Sum of electronic and zero-point Energies -1767.573968 Eh
Sum of electronic and thermal Energies -1767.536243 Eh
Sum of electronic and thermal Enthalpies -1767.535299 Eh
Sum of electronic and thermal Free Energies -1767.639077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7930 5.9024 0.3535 5.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5026 -206.8197 -204.3032 -13.3314 -13.1783 2.5159

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