GENERAL INFO

Title: /Cluster_M06-L ML
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314120
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C6H10O3
Calculation type: Single point Structure
Method(s): RM06L
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: -459.950609346 Eh
Zero-point correction 0.155393 Eh
Thermal correction to Energy 0.166301 Eh
Thermal correction to Enthalpy 0.167245 Eh
Thermal correction to Gibbs Free Energy 0.116183 Eh
Sum of electronic and zero-point Energies -459.795216 Eh
Sum of electronic and thermal Energies -459.784309 Eh
Sum of electronic and thermal Enthalpies -459.783365 Eh
Sum of electronic and thermal Free Energies -459.834426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5773 1.0708 0.7846 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2014 -60.5216 -51.0638 9.4043 1.1164 0.4125

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