GENERAL INFO

Title: /3n-cymephos/3n-cymephos-17-ts-t2-t3/3n-cymephos-17-ts-t2-t3-opt 3n-cymephos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4175
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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: -2228.27836975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6967 1.7988 0.2181 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8272 -266.4014 -286.3090 0.3188 1.4135 -10.9378

JOB |

Energies

Energy Value Units
SCF Done: -2228.27836975 Eh
Zero-point correction 0.728249 Eh
Thermal correction to Energy 0.773721 Eh
Thermal correction to Enthalpy 0.774665 Eh
Thermal correction to Gibbs Free Energy 0.648614 Eh
Sum of electronic and zero-point Energies -2227.550121 Eh
Sum of electronic and thermal Energies -2227.504649 Eh
Sum of electronic and thermal Enthalpies -2227.503704 Eh
Sum of electronic and thermal Free Energies -2227.629756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6967 1.7988 0.2181 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8275 -266.4015 -286.3090 0.3188 1.4134 -10.9379

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