GENERAL INFO

Title: /3b-phjohnphos/3b-phjohnphos-24-t5 3b-phjohnphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2513
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: -2181.84591330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4738 -2.1801 -0.8487 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3846 -248.0173 -251.3072 4.6202 5.6094 1.4269

JOB |

Energies

Energy Value Units
SCF Done: -2181.84690508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1828 -2.5399 -1.0470 4.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8741 -249.4416 -251.4157 7.0115 6.6442 0.1955

JOB |

Energies

Energy Value Units
SCF Done: -2181.84690508 Eh
Zero-point correction 0.567463 Eh
Thermal correction to Energy 0.608327 Eh
Thermal correction to Enthalpy 0.609271 Eh
Thermal correction to Gibbs Free Energy 0.492368 Eh
Sum of electronic and zero-point Energies -2181.279442 Eh
Sum of electronic and thermal Energies -2181.238578 Eh
Sum of electronic and thermal Enthalpies -2181.237634 Eh
Sum of electronic and thermal Free Energies -2181.354537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1828 -2.5399 -1.0469 4.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8740 -249.4415 -251.4154 7.0116 6.6443 0.1955

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