GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-08-c3-boh3 3a-iprjohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1530
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.07362598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2173 3.1805 0.3512 3.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8233 -224.1660 -230.5032 -2.6320 -9.7732 -2.9642

JOB |

Energies

Energy Value Units
SCF Done: -1956.07362598 Eh
Zero-point correction 0.574539 Eh
Thermal correction to Energy 0.613691 Eh
Thermal correction to Enthalpy 0.614635 Eh
Thermal correction to Gibbs Free Energy 0.503950 Eh
Sum of electronic and zero-point Energies -1955.499087 Eh
Sum of electronic and thermal Energies -1955.459935 Eh
Sum of electronic and thermal Enthalpies -1955.458991 Eh
Sum of electronic and thermal Free Energies -1955.569676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2173 3.1805 0.3512 3.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8228 -224.1659 -230.5031 -2.6319 -9.7732 -2.9642

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