GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-22-c5/3f-pcy2tbu-22-c5-opt 3f-pcy2tbu-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4731
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: -1884.77863380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8419 2.7324 5.1398 6.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7079 -226.0817 -229.5356 3.8742 -1.7307 -9.2730

JOB |

Energies

Energy Value Units
SCF Done: -1884.77999450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3931 2.0566 4.9024 5.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7382 -224.1351 -226.6150 4.7104 -3.3086 -7.4451

JOB |

Energies

Energy Value Units
SCF Done: -1884.77999450 Eh
Zero-point correction 0.655032 Eh
Thermal correction to Energy 0.694990 Eh
Thermal correction to Enthalpy 0.695935 Eh
Thermal correction to Gibbs Free Energy 0.583680 Eh
Sum of electronic and zero-point Energies -1884.124962 Eh
Sum of electronic and thermal Energies -1884.085004 Eh
Sum of electronic and thermal Enthalpies -1884.084060 Eh
Sum of electronic and thermal Free Energies -1884.196315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3931 2.0567 4.9025 5.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7379 -224.1351 -226.6151 4.7105 -3.3086 -7.4451

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