GENERAL INFO

Title: /9g-pet3/9g-pet3-09-c3/9g-pet3-09-c3-opt 9g-pet3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2855
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: -1242.78388865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3344 4.7691 0.1550 5.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8197 -147.2250 -135.4286 5.8840 3.1515 1.8890

JOB |

Energies

Energy Value Units
SCF Done: -1242.78388865 Eh
Zero-point correction 0.365416 Eh
Thermal correction to Energy 0.390284 Eh
Thermal correction to Enthalpy 0.391228 Eh
Thermal correction to Gibbs Free Energy 0.309871 Eh
Sum of electronic and zero-point Energies -1242.418473 Eh
Sum of electronic and thermal Energies -1242.393605 Eh
Sum of electronic and thermal Enthalpies -1242.392661 Eh
Sum of electronic and thermal Free Energies -1242.474017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 4.7691 0.1550 5.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8196 -147.2250 -135.4286 5.8839 3.1515 1.8889

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