GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn04-ts-c1-c2/3h-ptbu3-6cn04-ts-c1-c2-opt 3h_ptbu3_6cn04_ts_c1_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5671
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H37BNO4PPd
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: -1745.91904427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9539 -1.7976 -0.5805 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8622 -220.8454 -202.0862 23.7672 13.8055 -13.8065

JOB |

Energies

Energy Value Units
SCF Done: -1745.91904427 Eh
Zero-point correction 0.552257 Eh
Thermal correction to Energy 0.589396 Eh
Thermal correction to Enthalpy 0.590340 Eh
Thermal correction to Gibbs Free Energy 0.487805 Eh
Sum of electronic and zero-point Energies -1745.366787 Eh
Sum of electronic and thermal Energies -1745.329648 Eh
Sum of electronic and thermal Enthalpies -1745.328704 Eh
Sum of electronic and thermal Free Energies -1745.431239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9539 -1.7976 -0.5805 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8622 -220.8454 -202.0862 23.7672 13.8054 -13.8065

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