GENERAL INFO

Title: /9h-pme3/9h-pme3-03-c1 9h-pme3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/295
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: -1300.80010328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7010 1.2173 -3.1519 6.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6869 -140.1231 -129.6730 -6.5678 2.4689 -0.8275

JOB |

Energies

Energy Value Units
SCF Done: -1300.80010328 Eh
Zero-point correction 0.306721 Eh
Thermal correction to Energy 0.330418 Eh
Thermal correction to Enthalpy 0.331363 Eh
Thermal correction to Gibbs Free Energy 0.255512 Eh
Sum of electronic and zero-point Energies -1300.493383 Eh
Sum of electronic and thermal Energies -1300.469685 Eh
Sum of electronic and thermal Enthalpies -1300.468741 Eh
Sum of electronic and thermal Free Energies -1300.544591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7010 1.2173 -3.1519 6.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6869 -140.1232 -129.6731 -6.5678 2.4689 -0.8276

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