GENERAL INFO

Title: 000222467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O6
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: -723.278126531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6191 -0.0619 0.9671 1.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5924 -76.4823 -80.6780 -9.2167 0.1246 2.0813

JOB |

Energies

Energy Value Units
SCF Done: -723.278127526 Eh
Zero-point correction 0.171155 Eh
Thermal correction to Energy 0.185350 Eh
Thermal correction to Enthalpy 0.186294 Eh
Thermal correction to Gibbs Free Energy 0.126574 Eh
Sum of electronic and zero-point Energies -723.106973 Eh
Sum of electronic and thermal Energies -723.092778 Eh
Sum of electronic and thermal Enthalpies -723.091833 Eh
Sum of electronic and thermal Free Energies -723.151553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6576 0.0105 -0.9433 1.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1196 -76.7921 -80.8804 8.8337 0.2187 2.2943

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