GENERAL INFO

Title: /9g-pet3/9g-pet3-21-t4/9g-pet3-21-t4-opt 9g-pet3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2831
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H25O2PPd
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: -1242.75848598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6067 2.7252 0.7722 3.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8298 -140.7407 -141.8661 0.2859 0.7313 -7.2545

JOB |

Energies

Energy Value Units
SCF Done: -1242.75848598 Eh
Zero-point correction 0.365796 Eh
Thermal correction to Energy 0.391121 Eh
Thermal correction to Enthalpy 0.392065 Eh
Thermal correction to Gibbs Free Energy 0.309314 Eh
Sum of electronic and zero-point Energies -1242.392690 Eh
Sum of electronic and thermal Energies -1242.367365 Eh
Sum of electronic and thermal Enthalpies -1242.366421 Eh
Sum of electronic and thermal Free Energies -1242.449172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6067 2.7252 0.7722 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8298 -140.7407 -141.8661 0.2859 0.7314 -7.2545

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