GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-06-c2-h2o 9d-mejohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/519
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H28BO5PPd
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: -1799.14546903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 -3.7848 -0.2271 3.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0758 -194.5955 -207.3286 -0.4028 6.9241 3.7226

JOB |

Energies

Energy Value Units
SCF Done: -1799.14546903 Eh
Zero-point correction 0.464167 Eh
Thermal correction to Energy 0.498393 Eh
Thermal correction to Enthalpy 0.499337 Eh
Thermal correction to Gibbs Free Energy 0.397714 Eh
Sum of electronic and zero-point Energies -1798.681302 Eh
Sum of electronic and thermal Energies -1798.647076 Eh
Sum of electronic and thermal Enthalpies -1798.646132 Eh
Sum of electronic and thermal Free Energies -1798.747755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 -3.7848 -0.2271 3.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0755 -194.5954 -207.3286 -0.4028 6.9241 3.7226

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