GENERAL INFO

Title: 000151257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5
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: -611.190506502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6255 -2.6787 2.5538 3.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6545 -65.1130 -63.3631 -4.9538 -0.2950 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -611.190520425 Eh
Zero-point correction 0.182361 Eh
Thermal correction to Energy 0.195319 Eh
Thermal correction to Enthalpy 0.196263 Eh
Thermal correction to Gibbs Free Energy 0.142972 Eh
Sum of electronic and zero-point Energies -611.008159 Eh
Sum of electronic and thermal Energies -610.995201 Eh
Sum of electronic and thermal Enthalpies -610.994257 Eh
Sum of electronic and thermal Free Energies -611.047549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5729 -1.4404 3.4183 3.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4633 -63.3026 -65.3126 -2.0601 -4.5493 -0.6985

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