GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-07-ts-c2-c3 9b-cptjohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/623
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H40BO5PPd
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: -2110.60438833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1949 4.5951 1.8810 5.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6591 -252.3255 -250.0139 -4.7247 -1.8748 -8.9157

JOB |

Energies

Energy Value Units
SCF Done: -2110.60438833 Eh
Zero-point correction 0.647355 Eh
Thermal correction to Energy 0.687257 Eh
Thermal correction to Enthalpy 0.688201 Eh
Thermal correction to Gibbs Free Energy 0.575871 Eh
Sum of electronic and zero-point Energies -2109.957033 Eh
Sum of electronic and thermal Energies -2109.917131 Eh
Sum of electronic and thermal Enthalpies -2109.916187 Eh
Sum of electronic and thermal Free Energies -2110.028517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1950 4.5951 1.8810 5.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6591 -252.3255 -250.0139 -4.7247 -1.8748 -8.9157

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