GENERAL INFO

Title: /3b-phjohnphos/3b-phjohnphos-18-t3-boh3 3b-phjohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1439
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.86839751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9354 4.3296 -0.8880 5.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5889 -247.2317 -252.5866 -7.1714 1.6107 -5.4385

JOB |

Energies

Energy Value Units
SCF Done: -2181.86839751 Eh
Zero-point correction 0.568362 Eh
Thermal correction to Energy 0.609340 Eh
Thermal correction to Enthalpy 0.610284 Eh
Thermal correction to Gibbs Free Energy 0.492097 Eh
Sum of electronic and zero-point Energies -2181.300035 Eh
Sum of electronic and thermal Energies -2181.259058 Eh
Sum of electronic and thermal Enthalpies -2181.258114 Eh
Sum of electronic and thermal Free Energies -2181.376301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9355 4.3296 -0.8880 5.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5888 -247.2314 -252.5864 -7.1712 1.6105 -5.4385

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