GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome03-c1/3t-tbujohnphos-6ome03-c1-opt 3t_tbujohnphos_6ome03_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5301
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: -2072.47646201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2667 1.3672 -3.6514 8.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4218 -229.6821 -250.1881 -11.9206 0.5880 2.5369

JOB |

Energies

Energy Value Units
SCF Done: -2072.47646201 Eh
Zero-point correction 0.634820 Eh
Thermal correction to Energy 0.677049 Eh
Thermal correction to Enthalpy 0.677994 Eh
Thermal correction to Gibbs Free Energy 0.563901 Eh
Sum of electronic and zero-point Energies -2071.841642 Eh
Sum of electronic and thermal Energies -2071.799413 Eh
Sum of electronic and thermal Enthalpies -2071.798468 Eh
Sum of electronic and thermal Free Energies -2071.912561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2667 1.3672 -3.6514 8.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4217 -229.6821 -250.1880 -11.9205 0.5880 2.5369

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