GENERAL INFO

Title: /9g-pet3/9g-pet3-11-c4 9g-pet3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/339
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: -1242.76541608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4820 -3.5850 -2.8058 5.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3144 -142.9845 -138.7579 -0.5156 8.2607 -2.6489

JOB |

Energies

Energy Value Units
SCF Done: -1242.76541608 Eh
Zero-point correction 0.366895 Eh
Thermal correction to Energy 0.391323 Eh
Thermal correction to Enthalpy 0.392267 Eh
Thermal correction to Gibbs Free Energy 0.313530 Eh
Sum of electronic and zero-point Energies -1242.398521 Eh
Sum of electronic and thermal Energies -1242.374093 Eh
Sum of electronic and thermal Enthalpies -1242.373149 Eh
Sum of electronic and thermal Free Energies -1242.451886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4820 -3.5850 -2.8058 5.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3144 -142.9844 -138.7579 -0.5156 8.2607 -2.6489

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