GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-18-t3-boh3 3q-adjohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2175
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: -2498.16835030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2926 2.0307 0.3424 2.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.6401 -320.9881 -312.5524 2.7854 0.1959 -4.7536

JOB |

Energies

Energy Value Units
SCF Done: -2498.16835030 Eh
Zero-point correction 0.845742 Eh
Thermal correction to Energy 0.892479 Eh
Thermal correction to Enthalpy 0.893424 Eh
Thermal correction to Gibbs Free Energy 0.766244 Eh
Sum of electronic and zero-point Energies -2497.322609 Eh
Sum of electronic and thermal Energies -2497.275871 Eh
Sum of electronic and thermal Enthalpies -2497.274927 Eh
Sum of electronic and thermal Free Energies -2497.402106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2926 2.0307 0.3424 2.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.6405 -320.9879 -312.5524 2.7853 0.1961 -4.7537

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