GENERAL INFO

Title: /9h-pme3/9h-pme3-21-t4 9h-pme3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/259
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H19O2PPd
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: -1125.06563243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 -3.1462 0.2126 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9583 -122.7201 -118.8622 -3.9502 1.9594 -7.3362

JOB |

Energies

Energy Value Units
SCF Done: -1125.06563243 Eh
Zero-point correction 0.281859 Eh
Thermal correction to Energy 0.303110 Eh
Thermal correction to Enthalpy 0.304054 Eh
Thermal correction to Gibbs Free Energy 0.231531 Eh
Sum of electronic and zero-point Energies -1124.783773 Eh
Sum of electronic and thermal Energies -1124.762522 Eh
Sum of electronic and thermal Enthalpies -1124.761578 Eh
Sum of electronic and thermal Free Energies -1124.834101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 -3.1462 0.2126 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9584 -122.7201 -118.8622 -3.9501 1.9594 -7.3362

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