GENERAL INFO

Title: 000000399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -720.847565659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2744 2.0085 -0.3114 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2203 -73.7287 -73.8729 -0.1502 0.6999 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -720.847566448 Eh
Zero-point correction 0.125606 Eh
Thermal correction to Energy 0.138520 Eh
Thermal correction to Enthalpy 0.139464 Eh
Thermal correction to Gibbs Free Energy 0.083723 Eh
Sum of electronic and zero-point Energies -720.721960 Eh
Sum of electronic and thermal Energies -720.709047 Eh
Sum of electronic and thermal Enthalpies -720.708102 Eh
Sum of electronic and thermal Free Energies -720.763843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3755 1.9134 -0.0080 3.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9136 -73.7199 -73.9048 -0.2929 0.0437 -0.0802

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