GENERAL INFO

Title: /3q-ruphos/3q-ruphos-04-ts-c1-c2/3q-ruphos-04-ts-c1-c2-opt 3q-ruphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4039
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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: -2498.31475627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 -0.6708 4.2697 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5154 -303.4983 -302.6150 -1.2513 -5.7434 4.9457

JOB |

Energies

Energy Value Units
SCF Done: -2498.31475627 Eh
Zero-point correction 0.849987 Eh
Thermal correction to Energy 0.900765 Eh
Thermal correction to Enthalpy 0.901709 Eh
Thermal correction to Gibbs Free Energy 0.768763 Eh
Sum of electronic and zero-point Energies -2497.464769 Eh
Sum of electronic and thermal Energies -2497.413991 Eh
Sum of electronic and thermal Enthalpies -2497.413047 Eh
Sum of electronic and thermal Free Energies -2497.545993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 -0.6708 4.2697 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5153 -303.4983 -302.6149 -1.2513 -5.7435 4.9457

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