GENERAL INFO

Title: 000151805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99195
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: -760.301167730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6105 1.5635 1.4358 5.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9216 -82.0664 -72.7702 -5.7651 -9.0361 0.2219

JOB |

Energies

Energy Value Units
SCF Done: -760.301193434 Eh
Zero-point correction 0.167730 Eh
Thermal correction to Energy 0.182335 Eh
Thermal correction to Enthalpy 0.183280 Eh
Thermal correction to Gibbs Free Energy 0.125322 Eh
Sum of electronic and zero-point Energies -760.133464 Eh
Sum of electronic and thermal Energies -760.118858 Eh
Sum of electronic and thermal Enthalpies -760.117914 Eh
Sum of electronic and thermal Free Energies -760.175871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5637 -2.2212 -0.0136 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9819 -77.5769 -76.6826 10.5645 4.0581 4.3035

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