GENERAL INFO

Title: /3e-cymephos/3e-cymephos-12-ts-rxt-t1 3e-cymephos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1263
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO4PPd
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: -2151.96503035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5649 1.7514 -4.2864 7.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1927 -268.1773 -267.5015 4.4100 -3.0863 3.6400

JOB |

Energies

Energy Value Units
SCF Done: -2151.96503035 Eh
Zero-point correction 0.704740 Eh
Thermal correction to Energy 0.746386 Eh
Thermal correction to Enthalpy 0.747330 Eh
Thermal correction to Gibbs Free Energy 0.630856 Eh
Sum of electronic and zero-point Energies -2151.260290 Eh
Sum of electronic and thermal Energies -2151.218644 Eh
Sum of electronic and thermal Enthalpies -2151.217700 Eh
Sum of electronic and thermal Free Energies -2151.334174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5649 1.7513 -4.2865 7.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1927 -268.1775 -267.5015 4.4098 -3.0864 3.6400

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