GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-16-t2-h2o 3q-adjohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2177
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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: -2498.17169669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7421 0.4030 1.3227 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7363 -332.9136 -305.0267 -9.4322 -3.6418 -2.6347

JOB |

Energies

Energy Value Units
SCF Done: -2498.17169669 Eh
Zero-point correction 0.845670 Eh
Thermal correction to Energy 0.892277 Eh
Thermal correction to Enthalpy 0.893221 Eh
Thermal correction to Gibbs Free Energy 0.767886 Eh
Sum of electronic and zero-point Energies -2497.326027 Eh
Sum of electronic and thermal Energies -2497.279420 Eh
Sum of electronic and thermal Enthalpies -2497.278476 Eh
Sum of electronic and thermal Free Energies -2497.403811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7421 0.4030 1.3227 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7363 -332.9137 -305.0268 -9.4322 -3.6416 -2.6348

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