GENERAL INFO

Title: /Cluster_M06 ML
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314080
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C6H10O3
Calculation type: Single point Minimum
Method(s): RM06
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: -459.722904181 Eh
Zero-point correction 0.154533 Eh
Thermal correction to Energy 0.165344 Eh
Thermal correction to Enthalpy 0.166288 Eh
Thermal correction to Gibbs Free Energy 0.116155 Eh
Sum of electronic and zero-point Energies -459.568371 Eh
Sum of electronic and thermal Energies -459.557560 Eh
Sum of electronic and thermal Enthalpies -459.556616 Eh
Sum of electronic and thermal Free Energies -459.606750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6033 1.1181 0.3869 1.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4136 -61.0973 -51.0311 9.7366 0.5693 0.2207

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