GENERAL INFO

Title: /2f-pcpt3/2f-pcpt3-08-c3-boh3 2f-pcpt3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1908
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H40BO5PPd
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: -1844.35534985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5871 -3.5487 -1.7300 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4020 -217.9098 -216.5001 -0.7510 -8.0903 0.4454

JOB |

Energies

Energy Value Units
SCF Done: -1844.35543919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5683 -3.4626 -1.7467 3.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4875 -217.6006 -216.6876 -0.3996 -8.1861 0.1343

JOB |

Energies

Energy Value Units
SCF Done: -1844.35543919 Eh
Zero-point correction 0.607512 Eh
Thermal correction to Energy 0.643697 Eh
Thermal correction to Enthalpy 0.644641 Eh
Thermal correction to Gibbs Free Energy 0.539350 Eh
Sum of electronic and zero-point Energies -1843.747928 Eh
Sum of electronic and thermal Energies -1843.711743 Eh
Sum of electronic and thermal Enthalpies -1843.710798 Eh
Sum of electronic and thermal Free Energies -1843.816090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5684 -3.4626 -1.7467 3.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4879 -217.6006 -216.6877 -0.3997 -8.1860 0.1343

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