GENERAL INFO

Title: 000263157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -460.907347497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8530 2.0317 -1.5582 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8816 -62.0185 -51.1013 1.5886 -0.2134 -1.2555

JOB |

Energies

Energy Value Units
SCF Done: -460.907398556 Eh
Zero-point correction 0.177760 Eh
Thermal correction to Energy 0.187553 Eh
Thermal correction to Enthalpy 0.188497 Eh
Thermal correction to Gibbs Free Energy 0.142928 Eh
Sum of electronic and zero-point Energies -460.729638 Eh
Sum of electronic and thermal Energies -460.719846 Eh
Sum of electronic and thermal Enthalpies -460.718901 Eh
Sum of electronic and thermal Free Energies -460.764471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1021 -3.0333 1.0389 3.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7121 -58.4178 -54.6848 -1.1132 -2.1839 -4.7873

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