GENERAL INFO

Title: 000061203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -722.046201176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3980 0.2840 -1.2204 1.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2981 -67.4635 -84.0882 2.9550 -4.8246 7.7228

JOB |

Energies

Energy Value Units
SCF Done: -722.046204078 Eh
Zero-point correction 0.147938 Eh
Thermal correction to Energy 0.161274 Eh
Thermal correction to Enthalpy 0.162218 Eh
Thermal correction to Gibbs Free Energy 0.107718 Eh
Sum of electronic and zero-point Energies -721.898267 Eh
Sum of electronic and thermal Energies -721.884930 Eh
Sum of electronic and thermal Enthalpies -721.883986 Eh
Sum of electronic and thermal Free Energies -721.938486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2734 -0.6147 -1.1294 1.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5101 -72.8920 -79.4400 2.7383 2.0071 -11.2879

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