GENERAL INFO

Title: /3b-potol3/3b-potol3-07-ts-c2-c3/3b-potol3-07-ts-c2-c3-opt 3b-potol3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5073
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H34BO5PPd
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: -2068.97962443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0328 5.0850 1.6763 5.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6638 -247.6109 -232.5216 -1.2111 -0.7961 -4.4719

JOB |

Energies

Energy Value Units
SCF Done: -2068.97962443 Eh
Zero-point correction 0.570795 Eh
Thermal correction to Energy 0.609986 Eh
Thermal correction to Enthalpy 0.610931 Eh
Thermal correction to Gibbs Free Energy 0.500524 Eh
Sum of electronic and zero-point Energies -2068.408829 Eh
Sum of electronic and thermal Energies -2068.369638 Eh
Sum of electronic and thermal Enthalpies -2068.368694 Eh
Sum of electronic and thermal Free Energies -2068.479100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0328 5.0850 1.6763 5.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6638 -247.6108 -232.5216 -1.2111 -0.7961 -4.4718

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