GENERAL INFO

Title: 000242021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146485
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: -460.890689262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8686 0.2227 -2.4925 2.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7320 -56.9862 -54.5525 1.7049 -3.3594 4.3834

JOB |

Energies

Energy Value Units
SCF Done: -460.890672149 Eh
Zero-point correction 0.173546 Eh
Thermal correction to Energy 0.185351 Eh
Thermal correction to Enthalpy 0.186295 Eh
Thermal correction to Gibbs Free Energy 0.134506 Eh
Sum of electronic and zero-point Energies -460.717126 Eh
Sum of electronic and thermal Energies -460.705322 Eh
Sum of electronic and thermal Enthalpies -460.704377 Eh
Sum of electronic and thermal Free Energies -460.756166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7137 -1.6206 -1.9697 2.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6219 -50.9731 -60.2522 -0.5332 -3.8901 1.4533

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