GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-12-ts-rxt-t1 9a-cbujohnphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/665
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: -1955.71931766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6653 3.2426 -1.1009 6.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2432 -234.5429 -236.0521 11.2584 0.0767 -0.5125

JOB |

Energies

Energy Value Units
SCF Done: -1955.71931766 Eh
Zero-point correction 0.562918 Eh
Thermal correction to Energy 0.599286 Eh
Thermal correction to Enthalpy 0.600230 Eh
Thermal correction to Gibbs Free Energy 0.494033 Eh
Sum of electronic and zero-point Energies -1955.156400 Eh
Sum of electronic and thermal Energies -1955.120032 Eh
Sum of electronic and thermal Enthalpies -1955.119088 Eh
Sum of electronic and thermal Free Energies -1955.225285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6653 3.2426 -1.1009 6.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2432 -234.5429 -236.0521 11.2584 0.0767 -0.5125

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