GENERAL INFO

Title: /3j-brettphos/3j-brettphos-07-ts-c2-c3 3j-brettphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2383
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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: -2770.81973553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 -1.3355 3.4761 5.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.6286 -344.9420 -337.4174 -8.4380 2.5474 6.6422

JOB |

Energies

Energy Value Units
SCF Done: -2770.81973553 Eh
Zero-point correction 1.012948 Eh
Thermal correction to Energy 1.073383 Eh
Thermal correction to Enthalpy 1.074327 Eh
Thermal correction to Gibbs Free Energy 0.921254 Eh
Sum of electronic and zero-point Energies -2769.806787 Eh
Sum of electronic and thermal Energies -2769.746352 Eh
Sum of electronic and thermal Enthalpies -2769.745408 Eh
Sum of electronic and thermal Free Energies -2769.898482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 -1.3355 3.4761 5.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.6284 -344.9416 -337.4172 -8.4380 2.5474 6.6421

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