GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-08-c3-boh3 3q-adjohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2184
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: -2498.20067535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 3.4637 2.4808 4.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.6688 -313.3937 -308.4721 -1.5620 -8.5550 -6.1155

JOB |

Energies

Energy Value Units
SCF Done: -2498.20067535 Eh
Zero-point correction 0.846825 Eh
Thermal correction to Energy 0.892593 Eh
Thermal correction to Enthalpy 0.893537 Eh
Thermal correction to Gibbs Free Energy 0.771371 Eh
Sum of electronic and zero-point Energies -2497.353850 Eh
Sum of electronic and thermal Energies -2497.308083 Eh
Sum of electronic and thermal Enthalpies -2497.307139 Eh
Sum of electronic and thermal Free Energies -2497.429304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 3.4637 2.4808 4.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.6693 -313.3937 -308.4723 -1.5622 -8.5547 -6.1154

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