GENERAL INFO

Title: /9h-pme3/9h-pme3-13-t1 9h-pme3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/275
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H20BO4PPd
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: -1300.79579589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7373 0.8852 -0.1835 4.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6015 -129.2340 -134.6468 6.5290 3.6597 3.0606

JOB |

Energies

Energy Value Units
SCF Done: -1300.79579589 Eh
Zero-point correction 0.306208 Eh
Thermal correction to Energy 0.330453 Eh
Thermal correction to Enthalpy 0.331397 Eh
Thermal correction to Gibbs Free Energy 0.252564 Eh
Sum of electronic and zero-point Energies -1300.489588 Eh
Sum of electronic and thermal Energies -1300.465343 Eh
Sum of electronic and thermal Enthalpies -1300.464399 Eh
Sum of electronic and thermal Free Energies -1300.543232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7373 0.8852 -0.1835 4.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6016 -129.2338 -134.6468 6.5290 3.6597 3.0605

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