GENERAL INFO

Title: 000000722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 7
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: -760.294668356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3017 2.5113 2.1724 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6046 -81.3001 -74.5908 -1.1918 3.4566 -2.9138

JOB |

Energies

Energy Value Units
SCF Done: -760.294674886 Eh
Zero-point correction 0.169393 Eh
Thermal correction to Energy 0.183419 Eh
Thermal correction to Enthalpy 0.184363 Eh
Thermal correction to Gibbs Free Energy 0.128203 Eh
Sum of electronic and zero-point Energies -760.125281 Eh
Sum of electronic and thermal Energies -760.111256 Eh
Sum of electronic and thermal Enthalpies -760.110312 Eh
Sum of electronic and thermal Free Energies -760.166472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0317 2.7883 -2.1030 4.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0245 -81.8565 -73.6497 0.0258 4.0984 2.1514

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