GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-67-t4ob-h2o/3w-tbuxphos-67-t4ob-h2o-opt 3w-tbuxphos-67-t4ob-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3565
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
Calculation type: Geometry optimization Minimum
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: -2387.61412205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7749 2.0475 -0.4138 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8859 -295.3039 -311.3828 9.4568 2.8663 6.5270

JOB |

Energies

Energy Value Units
SCF Done: -2387.61412205 Eh
Zero-point correction 0.874973 Eh
Thermal correction to Energy 0.930021 Eh
Thermal correction to Enthalpy 0.930966 Eh
Thermal correction to Gibbs Free Energy 0.787906 Eh
Sum of electronic and zero-point Energies -2386.739149 Eh
Sum of electronic and thermal Energies -2386.684101 Eh
Sum of electronic and thermal Enthalpies -2386.683156 Eh
Sum of electronic and thermal Free Energies -2386.826216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7749 2.0475 -0.4138 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8855 -295.3039 -311.3828 9.4568 2.8664 6.5270

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