GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-16-t2-h2o/3g-ptbu2cy-16-t2-h2o-opt 3g-ptbu2cy-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4689
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H42BO5PPd
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: -1807.47414629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9256 1.3958 0.4467 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3028 -216.1102 -209.0098 -0.7858 -5.1425 5.4554

JOB |

Energies

Energy Value Units
SCF Done: -1807.47414629 Eh
Zero-point correction 0.616708 Eh
Thermal correction to Energy 0.655533 Eh
Thermal correction to Enthalpy 0.656477 Eh
Thermal correction to Gibbs Free Energy 0.547504 Eh
Sum of electronic and zero-point Energies -1806.857438 Eh
Sum of electronic and thermal Energies -1806.818613 Eh
Sum of electronic and thermal Enthalpies -1806.817669 Eh
Sum of electronic and thermal Free Energies -1806.926642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9257 1.3958 0.4467 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3032 -216.1103 -209.0098 -0.7857 -5.1426 5.4554

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