GENERAL INFO

Title: 000102367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -799.542772248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3446 -1.9613 -0.0324 2.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8631 -92.0013 -81.6379 -9.7334 -4.5758 1.6836

JOB |

Energies

Energy Value Units
SCF Done: -799.542787064 Eh
Zero-point correction 0.198205 Eh
Thermal correction to Energy 0.213191 Eh
Thermal correction to Enthalpy 0.214135 Eh
Thermal correction to Gibbs Free Energy 0.156560 Eh
Sum of electronic and zero-point Energies -799.344582 Eh
Sum of electronic and thermal Energies -799.329596 Eh
Sum of electronic and thermal Enthalpies -799.328652 Eh
Sum of electronic and thermal Free Energies -799.386227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3508 1.9570 -0.0437 2.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2577 -92.0673 -82.0967 -9.5715 4.3846 -0.5387

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