GENERAL INFO

Title: 000164619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 6
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: -725.596074692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0715 -0.6080 0.6228 1.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2233 -80.3222 -75.9463 -2.3114 0.5110 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -725.595977552 Eh
Zero-point correction 0.218178 Eh
Thermal correction to Energy 0.232171 Eh
Thermal correction to Enthalpy 0.233115 Eh
Thermal correction to Gibbs Free Energy 0.178684 Eh
Sum of electronic and zero-point Energies -725.377800 Eh
Sum of electronic and thermal Energies -725.363807 Eh
Sum of electronic and thermal Enthalpies -725.362862 Eh
Sum of electronic and thermal Free Energies -725.417294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1182 -0.5535 0.5909 1.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7388 -80.5708 -75.9745 -2.2676 0.4098 -0.3134

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