GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-18-t3-boh3 9c-etjohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/548
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H32BO5PPd
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: -1877.58232589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0512 3.8369 -1.9623 5.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1700 -210.5647 -224.2365 -0.8659 -2.6034 -0.4072

JOB |

Energies

Energy Value Units
SCF Done: -1877.58232589 Eh
Zero-point correction 0.519587 Eh
Thermal correction to Energy 0.556623 Eh
Thermal correction to Enthalpy 0.557567 Eh
Thermal correction to Gibbs Free Energy 0.449154 Eh
Sum of electronic and zero-point Energies -1877.062738 Eh
Sum of electronic and thermal Energies -1877.025703 Eh
Sum of electronic and thermal Enthalpies -1877.024759 Eh
Sum of electronic and thermal Free Energies -1877.133172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0512 3.8369 -1.9623 5.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1703 -210.5646 -224.2365 -0.8659 -2.6035 -0.4072

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