GENERAL INFO

Title: 000022471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -798.419273381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 -3.9017 -2.1655 4.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8094 -86.0353 -81.6988 -3.5963 1.3657 -0.6885

JOB |

Energies

Energy Value Units
SCF Done: -798.419261994 Eh
Zero-point correction 0.175043 Eh
Thermal correction to Energy 0.189762 Eh
Thermal correction to Enthalpy 0.190706 Eh
Thermal correction to Gibbs Free Energy 0.131767 Eh
Sum of electronic and zero-point Energies -798.244219 Eh
Sum of electronic and thermal Energies -798.229500 Eh
Sum of electronic and thermal Enthalpies -798.228556 Eh
Sum of electronic and thermal Free Energies -798.287495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5736 -0.4520 -1.8870 4.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3873 -73.1077 -81.9047 -5.5459 0.3003 -1.3729

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