GENERAL INFO

Title: /Cluster_PBE-D3 ML
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314155
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C6H10O3
Calculation type: Single point Minimum
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.469099959 Eh
Zero-point correction 0.150860 Eh
Thermal correction to Energy 0.161743 Eh
Thermal correction to Enthalpy 0.162687 Eh
Thermal correction to Gibbs Free Energy 0.112915 Eh
Sum of electronic and zero-point Energies -459.318240 Eh
Sum of electronic and thermal Energies -459.307357 Eh
Sum of electronic and thermal Enthalpies -459.306412 Eh
Sum of electronic and thermal Free Energies -459.356185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5852 0.9409 1.6604 1.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8172 -58.8826 -53.2735 7.7356 2.2914 0.6564

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