GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-23-ts-c5-c6/3h-ptbu3-23-ts-c5-c6-opt 3h-ptbu3-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4621
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40BO5PPd
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: -1730.14977762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0837 4.3303 3.5979 5.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4729 -210.6579 -202.8325 2.9247 3.5379 -3.7091

JOB |

Energies

Energy Value Units
SCF Done: -1730.14977763 Eh
Zero-point correction 0.576440 Eh
Thermal correction to Energy 0.612993 Eh
Thermal correction to Enthalpy 0.613938 Eh
Thermal correction to Gibbs Free Energy 0.512697 Eh
Sum of electronic and zero-point Energies -1729.573337 Eh
Sum of electronic and thermal Energies -1729.536784 Eh
Sum of electronic and thermal Enthalpies -1729.535840 Eh
Sum of electronic and thermal Free Energies -1729.637081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0838 4.3303 3.5979 5.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4726 -210.6579 -202.8326 2.9247 3.5380 -3.7091

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