GENERAL INFO

Title: /2h-pcy2tbu/2h-pcy2tbu-15-t2 2h-pcy2tbu-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1738
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H42BO4PPd
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: -1808.44939758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8981 -2.4756 -2.4728 5.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9862 -220.0335 -216.0696 -0.8422 0.0552 1.1644

JOB |

Energies

Energy Value Units
SCF Done: -1808.44939758 Eh
Zero-point correction 0.629353 Eh
Thermal correction to Energy 0.666663 Eh
Thermal correction to Enthalpy 0.667607 Eh
Thermal correction to Gibbs Free Energy 0.558405 Eh
Sum of electronic and zero-point Energies -1807.820044 Eh
Sum of electronic and thermal Energies -1807.782734 Eh
Sum of electronic and thermal Enthalpies -1807.781790 Eh
Sum of electronic and thermal Free Energies -1807.890993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8981 -2.4756 -2.4728 5.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9860 -220.0335 -216.0696 -0.8423 0.0552 1.1644

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