GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome01-rxt/3t-tbujohnphos-6ome01-rxt-opt 3t_tbujohnphos_6ome01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5305
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: -2072.49582251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 -2.3277 2.7483 5.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1621 -239.8510 -244.7929 5.2154 -3.7619 -8.0370

JOB |

Energies

Energy Value Units
SCF Done: -2072.49582251 Eh
Zero-point correction 0.635437 Eh
Thermal correction to Energy 0.677297 Eh
Thermal correction to Enthalpy 0.678241 Eh
Thermal correction to Gibbs Free Energy 0.563234 Eh
Sum of electronic and zero-point Energies -2071.860385 Eh
Sum of electronic and thermal Energies -2071.818526 Eh
Sum of electronic and thermal Enthalpies -2071.817582 Eh
Sum of electronic and thermal Free Energies -2071.932588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 -2.3277 2.7483 5.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1620 -239.8512 -244.7929 5.2154 -3.7622 -8.0370

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