GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome14-ts-t1-t2/3h-ptbu3-6ome14-ts-t1-t2-opt 3h_ptbu3_6ome14_ts_t1_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5577
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: -1768.16430536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8489 -0.7939 2.8034 3.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5097 -219.3415 -203.6785 6.9081 -12.1612 7.0390

JOB |

Energies

Energy Value Units
SCF Done: -1768.16430536 Eh
Zero-point correction 0.585265 Eh
Thermal correction to Energy 0.623141 Eh
Thermal correction to Enthalpy 0.624085 Eh
Thermal correction to Gibbs Free Energy 0.519367 Eh
Sum of electronic and zero-point Energies -1767.579040 Eh
Sum of electronic and thermal Energies -1767.541164 Eh
Sum of electronic and thermal Enthalpies -1767.540220 Eh
Sum of electronic and thermal Free Energies -1767.644939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8489 -0.7939 2.8033 3.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5093 -219.3414 -203.6785 6.9082 -12.1611 7.0390

Report data Creative Commons License
This HTML file Creative Commons License