GENERAL INFO

Title: /3q-ruphos/3q-ruphos-23-ts-c5-c6/3q-ruphos-23-ts-c5-c6-opt 3q-ruphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4001
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: -2574.63192970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7390 6.5320 -2.0019 7.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3702 -325.0887 -310.6038 -8.9067 0.4577 -6.4829

JOB |

Energies

Energy Value Units
SCF Done: -2574.63192970 Eh
Zero-point correction 0.871274 Eh
Thermal correction to Energy 0.924103 Eh
Thermal correction to Enthalpy 0.925047 Eh
Thermal correction to Gibbs Free Energy 0.787418 Eh
Sum of electronic and zero-point Energies -2573.760656 Eh
Sum of electronic and thermal Energies -2573.707827 Eh
Sum of electronic and thermal Enthalpies -2573.706882 Eh
Sum of electronic and thermal Free Energies -2573.844512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7390 6.5320 -2.0019 7.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3700 -325.0884 -310.6036 -8.9068 0.4577 -6.4828

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