GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-06-c2-h2o/3d-pcpt3-06-c2-h2o-opt 3d-pcpt3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4953
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: -1844.35050843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5232 -3.9046 2.9380 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3449 -218.1891 -220.9493 -0.7999 3.1571 0.9844

JOB |

Energies

Energy Value Units
SCF Done: -1844.35050843 Eh
Zero-point correction 0.607239 Eh
Thermal correction to Energy 0.644008 Eh
Thermal correction to Enthalpy 0.644952 Eh
Thermal correction to Gibbs Free Energy 0.537703 Eh
Sum of electronic and zero-point Energies -1843.743269 Eh
Sum of electronic and thermal Energies -1843.706500 Eh
Sum of electronic and thermal Enthalpies -1843.705556 Eh
Sum of electronic and thermal Free Energies -1843.812806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5232 -3.9046 2.9380 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3451 -218.1892 -220.9493 -0.7999 3.1571 0.9844

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