GENERAL INFO

Title: 000219984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O5
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: -611.193848166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5047 2.4595 1.1332 5.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5907 -60.8235 -66.1826 -3.7537 0.3294 1.1759

JOB |

Energies

Energy Value Units
SCF Done: -611.193902472 Eh
Zero-point correction 0.186114 Eh
Thermal correction to Energy 0.197804 Eh
Thermal correction to Enthalpy 0.198748 Eh
Thermal correction to Gibbs Free Energy 0.149249 Eh
Sum of electronic and zero-point Energies -611.007788 Eh
Sum of electronic and thermal Energies -610.996098 Eh
Sum of electronic and thermal Enthalpies -610.995154 Eh
Sum of electronic and thermal Free Energies -611.044654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5266 -2.4169 1.1373 5.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7237 -60.8189 -66.2175 -4.2657 -0.4838 -1.1535

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