GENERAL INFO

Title: 000148651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80059
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: -611.170096077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7316 1.7333 -0.8885 3.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2582 -59.7332 -67.9052 13.2786 4.0081 4.4215

JOB |

Energies

Energy Value Units
SCF Done: -611.170101139 Eh
Zero-point correction 0.184154 Eh
Thermal correction to Energy 0.196590 Eh
Thermal correction to Enthalpy 0.197534 Eh
Thermal correction to Gibbs Free Energy 0.146169 Eh
Sum of electronic and zero-point Energies -610.985947 Eh
Sum of electronic and thermal Energies -610.973511 Eh
Sum of electronic and thermal Enthalpies -610.972567 Eh
Sum of electronic and thermal Free Energies -611.023933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7486 -1.6694 0.9556 3.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3759 -59.0277 -68.5631 -13.5113 -2.8620 3.6432

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