GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-03-c1 3q-adjohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2189
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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: -2421.83760227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5196 2.0717 -3.4441 6.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.0289 -294.4917 -307.0209 -3.8770 6.6483 0.8562

JOB |

Energies

Energy Value Units
SCF Done: -2421.83760227 Eh
Zero-point correction 0.820359 Eh
Thermal correction to Energy 0.864322 Eh
Thermal correction to Enthalpy 0.865266 Eh
Thermal correction to Gibbs Free Energy 0.747373 Eh
Sum of electronic and zero-point Energies -2421.017243 Eh
Sum of electronic and thermal Energies -2420.973281 Eh
Sum of electronic and thermal Enthalpies -2420.972336 Eh
Sum of electronic and thermal Free Energies -2421.090229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5196 2.0717 -3.4442 6.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.0289 -294.4916 -307.0209 -3.8770 6.6483 0.8562

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