GENERAL INFO

Title: /3h-ruphos/3h-ruphos-07-ts-c2-c3 3h-ruphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2441
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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: -2574.68076657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4506 4.4369 0.4791 6.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3144 -316.0946 -296.2183 -8.0658 7.2135 3.5838

JOB |

Energies

Energy Value Units
SCF Done: -2574.68076657 Eh
Zero-point correction 0.876988 Eh
Thermal correction to Energy 0.929271 Eh
Thermal correction to Enthalpy 0.930215 Eh
Thermal correction to Gibbs Free Energy 0.792508 Eh
Sum of electronic and zero-point Energies -2573.803779 Eh
Sum of electronic and thermal Energies -2573.751495 Eh
Sum of electronic and thermal Enthalpies -2573.750551 Eh
Sum of electronic and thermal Free Energies -2573.888258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4506 4.4369 0.4791 6.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3143 -316.0945 -296.2182 -8.0658 7.2136 3.5839

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