GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-19-t3/9d-mejohnphos-19-t3-opt 9d-mejohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3015
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H25O2PPd
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: -1547.05309543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9915 -2.5227 3.4770 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5683 -170.6959 -180.7973 -3.0570 -6.1037 3.1540

JOB |

Energies

Energy Value Units
SCF Done: -1547.05309543 Eh
Zero-point correction 0.413562 Eh
Thermal correction to Energy 0.442754 Eh
Thermal correction to Enthalpy 0.443698 Eh
Thermal correction to Gibbs Free Energy 0.352312 Eh
Sum of electronic and zero-point Energies -1546.639534 Eh
Sum of electronic and thermal Energies -1546.610341 Eh
Sum of electronic and thermal Enthalpies -1546.609397 Eh
Sum of electronic and thermal Free Energies -1546.700783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9915 -2.5227 3.4770 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5681 -170.6957 -180.7973 -3.0571 -6.1038 3.1541

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