GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-24-t5/3f-pcy2tbu-24-t5-opt 3f-pcy2tbu-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4727
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H44BO5PPd
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: -1884.73948069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1264 1.2682 0.2325 1.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2672 -225.6229 -229.5665 -1.3566 -6.4281 -1.4490

JOB |

Energies

Energy Value Units
SCF Done: -1884.74032046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 1.1477 0.5331 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4512 -225.2050 -230.2332 -1.1973 -8.0619 -1.0718

JOB |

Energies

Energy Value Units
SCF Done: -1884.74032046 Eh
Zero-point correction 0.653145 Eh
Thermal correction to Energy 0.692793 Eh
Thermal correction to Enthalpy 0.693738 Eh
Thermal correction to Gibbs Free Energy 0.581681 Eh
Sum of electronic and zero-point Energies -1884.087175 Eh
Sum of electronic and thermal Energies -1884.047527 Eh
Sum of electronic and thermal Enthalpies -1884.046583 Eh
Sum of electronic and thermal Free Energies -1884.158640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 1.1477 0.5331 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4513 -225.2050 -230.2332 -1.1974 -8.0619 -1.0718

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