GENERAL INFO

Title: 000242995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148060
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: -460.906061315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7191 -2.7468 0.6300 4.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6456 -53.6417 -57.7843 4.9727 -3.2359 -2.4194

JOB |

Energies

Energy Value Units
SCF Done: -460.906071502 Eh
Zero-point correction 0.174765 Eh
Thermal correction to Energy 0.185914 Eh
Thermal correction to Enthalpy 0.186858 Eh
Thermal correction to Gibbs Free Energy 0.136484 Eh
Sum of electronic and zero-point Energies -460.731306 Eh
Sum of electronic and thermal Energies -460.720158 Eh
Sum of electronic and thermal Enthalpies -460.719214 Eh
Sum of electronic and thermal Free Energies -460.769587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6002 -2.7065 -1.2187 4.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5185 -57.3819 -54.5668 -3.6964 -4.7264 2.9389

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