GENERAL INFO

Title: 000065041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -760.297237686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4056 -2.6724 1.7520 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7897 -66.3177 -77.5765 -1.1702 1.5752 -2.8347

JOB |

Energies

Energy Value Units
SCF Done: -760.297193428 Eh
Zero-point correction 0.168479 Eh
Thermal correction to Energy 0.182727 Eh
Thermal correction to Enthalpy 0.183671 Eh
Thermal correction to Gibbs Free Energy 0.127100 Eh
Sum of electronic and zero-point Energies -760.128714 Eh
Sum of electronic and thermal Energies -760.114467 Eh
Sum of electronic and thermal Enthalpies -760.113523 Eh
Sum of electronic and thermal Free Energies -760.170094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4292 -2.2792 -2.2142 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0330 -67.6667 -76.0716 0.4263 1.8868 4.6046

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