GENERAL INFO

Title: 000001740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -755.992015812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4915 -2.2111 1.5729 2.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5266 -111.8379 -111.5434 0.7975 -0.8203 -15.3803

JOB |

Energies

Energy Value Units
SCF Done: -755.992005769 Eh
Zero-point correction 0.086214 Eh
Thermal correction to Energy 0.098414 Eh
Thermal correction to Enthalpy 0.099359 Eh
Thermal correction to Gibbs Free Energy 0.045023 Eh
Sum of electronic and zero-point Energies -755.905792 Eh
Sum of electronic and thermal Energies -755.893591 Eh
Sum of electronic and thermal Enthalpies -755.892647 Eh
Sum of electronic and thermal Free Energies -755.946983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5262 0.2734 3.5280 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5447 -127.0096 -96.8555 2.2387 1.8103 -2.2321

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