GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-16-t2-h2o/3d-pcpt3-16-t2-h2o-opt 3d-pcpt3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4933
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: -1844.31965177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9576 1.2344 1.4564 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0305 -212.9575 -221.1537 0.2035 -4.8482 -2.5351

JOB |

Energies

Energy Value Units
SCF Done: -1844.31965177 Eh
Zero-point correction 0.606008 Eh
Thermal correction to Energy 0.643277 Eh
Thermal correction to Enthalpy 0.644221 Eh
Thermal correction to Gibbs Free Energy 0.535080 Eh
Sum of electronic and zero-point Energies -1843.713644 Eh
Sum of electronic and thermal Energies -1843.676375 Eh
Sum of electronic and thermal Enthalpies -1843.675431 Eh
Sum of electronic and thermal Free Energies -1843.784572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9576 1.2344 1.4563 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0299 -212.9575 -221.1537 0.2037 -4.8483 -2.5351

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