GENERAL INFO

Title: 000001736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/695
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -759.190994653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4220 3.7294 -2.1030 5.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9994 -98.2919 -90.5141 0.3741 3.2693 5.5426

JOB |

Energies

Energy Value Units
SCF Done: -759.191023546 Eh
Zero-point correction 0.145038 Eh
Thermal correction to Energy 0.157989 Eh
Thermal correction to Enthalpy 0.158933 Eh
Thermal correction to Gibbs Free Energy 0.103894 Eh
Sum of electronic and zero-point Energies -759.045985 Eh
Sum of electronic and thermal Energies -759.033035 Eh
Sum of electronic and thermal Enthalpies -759.032090 Eh
Sum of electronic and thermal Free Energies -759.087130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5373 -1.1286 -1.7276 3.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7837 -99.4676 -88.5385 9.3671 -1.0247 -2.7986

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