GENERAL INFO

Title: 000000311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -759.162992742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1423 0.9478 -2.3215 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3904 -76.2751 -74.2275 4.2438 4.4766 -7.5517

JOB |

Energies

Energy Value Units
SCF Done: -759.162988172 Eh
Zero-point correction 0.146357 Eh
Thermal correction to Energy 0.160114 Eh
Thermal correction to Enthalpy 0.161058 Eh
Thermal correction to Gibbs Free Energy 0.104598 Eh
Sum of electronic and zero-point Energies -759.016631 Eh
Sum of electronic and thermal Energies -759.002874 Eh
Sum of electronic and thermal Enthalpies -759.001930 Eh
Sum of electronic and thermal Free Energies -759.058390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1511 0.8267 -2.3667 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4395 -77.0432 -73.7377 4.4539 4.4255 -7.3402

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