GENERAL INFO

Title: 000077895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3
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: -460.937449792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8837 1.0853 3.1347 3.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0825 -54.8911 -60.2592 1.7872 8.4727 -3.6729

JOB |

Energies

Energy Value Units
SCF Done: -460.937443201 Eh
Zero-point correction 0.176185 Eh
Thermal correction to Energy 0.186044 Eh
Thermal correction to Enthalpy 0.186988 Eh
Thermal correction to Gibbs Free Energy 0.140605 Eh
Sum of electronic and zero-point Energies -460.761259 Eh
Sum of electronic and thermal Energies -460.751400 Eh
Sum of electronic and thermal Enthalpies -460.750455 Eh
Sum of electronic and thermal Free Energies -460.796838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1448 3.1398 0.3056 3.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0784 -59.7850 -53.7763 -9.0238 -0.5366 -1.2277

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