GENERAL INFO

Title: /3c-pipr3/3c-pipr3-14-ts-t1-t2/3c-pipr3-14-ts-t1-t2-opt 3c-pipr3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5005
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H32BO4PPd
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: -1536.17200344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7609 -0.2923 2.2659 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5104 -173.0190 -187.8407 1.2235 -5.3709 6.2053

JOB |

Energies

Energy Value Units
SCF Done: -1536.17200344 Eh
Zero-point correction 0.471546 Eh
Thermal correction to Energy 0.503391 Eh
Thermal correction to Enthalpy 0.504335 Eh
Thermal correction to Gibbs Free Energy 0.409976 Eh
Sum of electronic and zero-point Energies -1535.700457 Eh
Sum of electronic and thermal Energies -1535.668613 Eh
Sum of electronic and thermal Enthalpies -1535.667669 Eh
Sum of electronic and thermal Free Energies -1535.762027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7609 -0.2923 2.2659 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5106 -173.0189 -187.8407 1.2233 -5.3709 6.2053

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