GENERAL INFO

Title: 000079719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -795.968129244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8177 -2.4555 -2.2358 3.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1640 -85.9420 -66.4771 -11.2403 6.4932 -4.4424

JOB |

Energies

Energy Value Units
SCF Done: -795.968118674 Eh
Zero-point correction 0.128239 Eh
Thermal correction to Energy 0.142326 Eh
Thermal correction to Enthalpy 0.143270 Eh
Thermal correction to Gibbs Free Energy 0.085351 Eh
Sum of electronic and zero-point Energies -795.839880 Eh
Sum of electronic and thermal Energies -795.825793 Eh
Sum of electronic and thermal Enthalpies -795.824848 Eh
Sum of electronic and thermal Free Energies -795.882768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7761 -2.0921 2.6078 3.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0508 -66.1434 -84.0105 3.2824 10.3339 6.8902

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