GENERAL INFO

Title: /3a-pph3/3a-pph3-14-ts-t1-t2/3a-pph3-14-ts-t1-t2-opt 3a-pph3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5191
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H26BO4PPd
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: -1874.90677763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1158 1.5442 -0.1084 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3272 -205.0266 -218.2084 1.6105 10.0439 -2.9277

JOB |

Energies

Energy Value Units
SCF Done: -1874.90677763 Eh
Zero-point correction 0.462609 Eh
Thermal correction to Energy 0.496287 Eh
Thermal correction to Enthalpy 0.497231 Eh
Thermal correction to Gibbs Free Energy 0.393870 Eh
Sum of electronic and zero-point Energies -1874.444169 Eh
Sum of electronic and thermal Energies -1874.410491 Eh
Sum of electronic and thermal Enthalpies -1874.409546 Eh
Sum of electronic and thermal Free Energies -1874.512908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1159 1.5442 -0.1084 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3273 -205.0267 -218.2085 1.6105 10.0438 -2.9276

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