GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome15-t2/3t-tbujohnphos-6ome15-t2-opt 3t_tbujohnphos_6ome15_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5277
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO5PPd
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: -2072.50431397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1832 3.3799 -1.6728 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3856 -241.2932 -254.8920 -13.4854 -3.7773 2.1383

JOB |

Energies

Energy Value Units
SCF Done: -2072.50431397 Eh
Zero-point correction 0.635376 Eh
Thermal correction to Energy 0.677740 Eh
Thermal correction to Enthalpy 0.678684 Eh
Thermal correction to Gibbs Free Energy 0.561748 Eh
Sum of electronic and zero-point Energies -2071.868938 Eh
Sum of electronic and thermal Energies -2071.826574 Eh
Sum of electronic and thermal Enthalpies -2071.825630 Eh
Sum of electronic and thermal Free Energies -2071.942566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1832 3.3798 -1.6728 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3858 -241.2932 -254.8921 -13.4852 -3.7773 2.1383

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