GENERAL INFO

Title: 000229808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O7
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: -799.543868746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5700 1.1609 -1.0661 5.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5313 -89.3702 -79.6628 -6.4293 -5.0194 0.2507

JOB |

Energies

Energy Value Units
SCF Done: -799.543898468 Eh
Zero-point correction 0.198579 Eh
Thermal correction to Energy 0.213364 Eh
Thermal correction to Enthalpy 0.214309 Eh
Thermal correction to Gibbs Free Energy 0.156494 Eh
Sum of electronic and zero-point Energies -799.345319 Eh
Sum of electronic and thermal Energies -799.330534 Eh
Sum of electronic and thermal Enthalpies -799.329590 Eh
Sum of electronic and thermal Free Energies -799.387404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5036 -1.7906 -0.0836 5.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2485 -84.5383 -83.7316 2.4666 8.6365 -4.3745

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