GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-02-ts-rxt-c1/9a-cbujohnphos-02-ts-rxt-c1-opt 9a-cbujohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3229
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H34BO4PPd
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: -1955.70949356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7829 3.6615 -2.1371 5.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7870 -239.3794 -217.3414 3.2403 1.8161 3.7259

JOB |

Energies

Energy Value Units
SCF Done: -1955.70949356 Eh
Zero-point correction 0.561911 Eh
Thermal correction to Energy 0.598686 Eh
Thermal correction to Enthalpy 0.599630 Eh
Thermal correction to Gibbs Free Energy 0.493208 Eh
Sum of electronic and zero-point Energies -1955.147583 Eh
Sum of electronic and thermal Energies -1955.110808 Eh
Sum of electronic and thermal Enthalpies -1955.109864 Eh
Sum of electronic and thermal Free Energies -1955.216286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7829 3.6615 -2.1371 5.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7868 -239.3793 -217.3413 3.2404 1.8161 3.7258

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