GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-11-c4 9d-mejohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/509
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: -1547.06158714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8037 -4.9236 1.9934 5.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2839 -181.5906 -186.7848 6.8370 4.7658 0.4612

JOB |

Energies

Energy Value Units
SCF Done: -1547.06158714 Eh
Zero-point correction 0.414735 Eh
Thermal correction to Energy 0.442932 Eh
Thermal correction to Enthalpy 0.443876 Eh
Thermal correction to Gibbs Free Energy 0.356693 Eh
Sum of electronic and zero-point Energies -1546.646852 Eh
Sum of electronic and thermal Energies -1546.618655 Eh
Sum of electronic and thermal Enthalpies -1546.617711 Eh
Sum of electronic and thermal Free Energies -1546.704895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8037 -4.9236 1.9934 5.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2839 -181.5905 -186.7849 6.8371 4.7658 0.4611

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