GENERAL INFO

Title: /3i-pad3/3i-pad3-17-ts-t2-t3/3i-pad3-17-ts-t2-t3-opt 3i-pad3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4525
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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: -2425.67256750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6992 1.7749 1.7034 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.7247 -314.1069 -302.1501 0.9723 2.1436 -2.4824

JOB |

Energies

Energy Value Units
SCF Done: -2425.67256750 Eh
Zero-point correction 0.903636 Eh
Thermal correction to Energy 0.949186 Eh
Thermal correction to Enthalpy 0.950130 Eh
Thermal correction to Gibbs Free Energy 0.828117 Eh
Sum of electronic and zero-point Energies -2424.768931 Eh
Sum of electronic and thermal Energies -2424.723382 Eh
Sum of electronic and thermal Enthalpies -2424.722438 Eh
Sum of electronic and thermal Free Energies -2424.844450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6992 1.7749 1.7034 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.7244 -314.1069 -302.1501 0.9724 2.1437 -2.4824

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