GENERAL INFO

Title: 000167886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -759.162941526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7672 -0.7484 -1.6781 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7922 -79.4956 -75.4238 -5.0299 6.5479 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -759.162965749 Eh
Zero-point correction 0.146905 Eh
Thermal correction to Energy 0.160546 Eh
Thermal correction to Enthalpy 0.161490 Eh
Thermal correction to Gibbs Free Energy 0.105114 Eh
Sum of electronic and zero-point Energies -759.016061 Eh
Sum of electronic and thermal Energies -759.002420 Eh
Sum of electronic and thermal Enthalpies -759.001476 Eh
Sum of electronic and thermal Free Energies -759.057852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8234 -0.5475 -1.7283 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8885 -79.0312 -75.8880 -6.1651 5.6851 -0.4465

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