GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-17-ts-t2-t3 9a-cbujohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/655
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H36BO5PPd
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: -2032.03682788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4072 0.4659 1.0886 2.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4048 -229.0222 -257.0046 -3.1757 -1.1441 1.6404

JOB |

Energies

Energy Value Units
SCF Done: -2032.03682788 Eh
Zero-point correction 0.586529 Eh
Thermal correction to Energy 0.626568 Eh
Thermal correction to Enthalpy 0.627513 Eh
Thermal correction to Gibbs Free Energy 0.512086 Eh
Sum of electronic and zero-point Energies -2031.450299 Eh
Sum of electronic and thermal Energies -2031.410259 Eh
Sum of electronic and thermal Enthalpies -2031.409315 Eh
Sum of electronic and thermal Free Energies -2031.524742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4072 0.4658 1.0886 2.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4049 -229.0222 -257.0047 -3.1757 -1.1441 1.6404

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