GENERAL INFO

Title: /9h-pme3/9h-pme3-16-t2-h2o 9h-pme3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/269
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H22BO5PPd
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: -1377.11784602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7357 1.2294 0.8481 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3556 -139.7273 -141.8080 2.6671 -6.0102 -4.9918

JOB |

Energies

Energy Value Units
SCF Done: -1377.11784602 Eh
Zero-point correction 0.331172 Eh
Thermal correction to Energy 0.357860 Eh
Thermal correction to Enthalpy 0.358804 Eh
Thermal correction to Gibbs Free Energy 0.273684 Eh
Sum of electronic and zero-point Energies -1376.786674 Eh
Sum of electronic and thermal Energies -1376.759986 Eh
Sum of electronic and thermal Enthalpies -1376.759042 Eh
Sum of electronic and thermal Free Energies -1376.844162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7357 1.2294 0.8481 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3553 -139.7273 -141.8080 2.6671 -6.0102 -4.9918

Report data Creative Commons License
This HTML file Creative Commons License