GENERAL INFO

Title: 000219696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128690
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: -611.184552042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1376 2.0334 0.8919 4.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1177 -68.2531 -64.8618 5.0524 -8.1102 2.7755

JOB |

Energies

Energy Value Units
SCF Done: -611.184565102 Eh
Zero-point correction 0.186772 Eh
Thermal correction to Energy 0.198203 Eh
Thermal correction to Enthalpy 0.199147 Eh
Thermal correction to Gibbs Free Energy 0.149851 Eh
Sum of electronic and zero-point Energies -610.997793 Eh
Sum of electronic and thermal Energies -610.986363 Eh
Sum of electronic and thermal Enthalpies -610.985418 Eh
Sum of electronic and thermal Free Energies -611.034715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8805 2.2533 -1.3832 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8285 -69.6998 -63.2316 -5.8057 -7.0975 -2.8607

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