GENERAL INFO

Title: 000086018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -761.294479306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3548 -6.1578 -1.3755 6.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0763 -84.2367 -84.2863 0.5459 2.4182 -6.3503

JOB |

Energies

Energy Value Units
SCF Done: -761.294477497 Eh
Zero-point correction 0.176977 Eh
Thermal correction to Energy 0.191736 Eh
Thermal correction to Enthalpy 0.192680 Eh
Thermal correction to Gibbs Free Energy 0.132361 Eh
Sum of electronic and zero-point Energies -761.117501 Eh
Sum of electronic and thermal Energies -761.102741 Eh
Sum of electronic and thermal Enthalpies -761.101797 Eh
Sum of electronic and thermal Free Energies -761.162116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2543 -6.1948 1.2236 6.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9557 -86.6928 -84.2645 1.1220 1.1300 7.0442

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