GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome05-c2/3t-tbujohnphos-6ome05-c2-opt 3t_tbujohnphos_6ome05_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5297
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: -2072.52762403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0990 -3.5182 2.6856 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2858 -245.9360 -245.2477 -6.9332 -9.3488 5.4340

JOB |

Energies

Energy Value Units
SCF Done: -2072.52762403 Eh
Zero-point correction 0.635452 Eh
Thermal correction to Energy 0.677606 Eh
Thermal correction to Enthalpy 0.678550 Eh
Thermal correction to Gibbs Free Energy 0.563001 Eh
Sum of electronic and zero-point Energies -2071.892172 Eh
Sum of electronic and thermal Energies -2071.850018 Eh
Sum of electronic and thermal Enthalpies -2071.849074 Eh
Sum of electronic and thermal Free Energies -2071.964623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0990 -3.5182 2.6856 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2857 -245.9359 -245.2477 -6.9332 -9.3488 5.4340

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