GENERAL INFO

Title: 000151010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99553
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: -799.530666132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6499 -1.2806 -3.4436 3.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2816 -75.6006 -84.3042 1.9075 -7.2797 -2.7649

JOB |

Energies

Energy Value Units
SCF Done: -799.530688529 Eh
Zero-point correction 0.196249 Eh
Thermal correction to Energy 0.211918 Eh
Thermal correction to Enthalpy 0.212862 Eh
Thermal correction to Gibbs Free Energy 0.152129 Eh
Sum of electronic and zero-point Energies -799.334439 Eh
Sum of electronic and thermal Energies -799.318771 Eh
Sum of electronic and thermal Enthalpies -799.317827 Eh
Sum of electronic and thermal Free Energies -799.378559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6615 0.7635 -3.5915 3.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7404 -76.2632 -86.0699 5.5749 6.3926 0.0491

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