GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-06-c2-h2o 3q-adjohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2186
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: -2498.19702449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 -3.7398 0.7461 4.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.1672 -315.7076 -313.7401 -0.5115 -4.4032 5.6049

JOB |

Energies

Energy Value Units
SCF Done: -2498.19702449 Eh
Zero-point correction 0.846125 Eh
Thermal correction to Energy 0.892695 Eh
Thermal correction to Enthalpy 0.893639 Eh
Thermal correction to Gibbs Free Energy 0.768785 Eh
Sum of electronic and zero-point Energies -2497.350900 Eh
Sum of electronic and thermal Energies -2497.304329 Eh
Sum of electronic and thermal Enthalpies -2497.303385 Eh
Sum of electronic and thermal Free Energies -2497.428240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 -3.7398 0.7461 4.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.1672 -315.7075 -313.7401 -0.5115 -4.4032 5.6049

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