GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-04-ts-c1-c2/9f-pcpr3-04-ts-c1-c2-opt 9f-pcpr3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2925
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H26BO4PPd
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: -1532.49824846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 -3.0136 -3.8007 4.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4932 -174.8012 -165.3399 5.3475 -2.0289 -2.4409

JOB |

Energies

Energy Value Units
SCF Done: -1532.49824846 Eh
Zero-point correction 0.407472 Eh
Thermal correction to Energy 0.435639 Eh
Thermal correction to Enthalpy 0.436584 Eh
Thermal correction to Gibbs Free Energy 0.349757 Eh
Sum of electronic and zero-point Energies -1532.090777 Eh
Sum of electronic and thermal Energies -1532.062609 Eh
Sum of electronic and thermal Enthalpies -1532.061665 Eh
Sum of electronic and thermal Free Energies -1532.148491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 -3.0136 -3.8006 4.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4932 -174.8012 -165.3399 5.3475 -2.0290 -2.4409

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