GENERAL INFO

Title: 000151016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99547
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: -611.176359153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3806 -0.6774 1.1449 1.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1387 -64.8102 -63.8232 5.9548 7.5923 3.9033

JOB |

Energies

Energy Value Units
SCF Done: -611.176389965 Eh
Zero-point correction 0.182532 Eh
Thermal correction to Energy 0.195786 Eh
Thermal correction to Enthalpy 0.196730 Eh
Thermal correction to Gibbs Free Energy 0.142174 Eh
Sum of electronic and zero-point Energies -610.993857 Eh
Sum of electronic and thermal Energies -610.980604 Eh
Sum of electronic and thermal Enthalpies -610.979660 Eh
Sum of electronic and thermal Free Energies -611.034216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4562 0.8415 0.9206 1.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6197 -67.2102 -61.7553 5.3407 -8.6795 -2.5664

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