GENERAL INFO

Title: 000097421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 9
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: -985.561219401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 0.0119 1.5716 1.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5983 -106.4713 -90.1379 -0.2057 -0.0513 0.0422

JOB |

Energies

Energy Value Units
SCF Done: -985.561221183 Eh
Zero-point correction 0.167306 Eh
Thermal correction to Energy 0.183855 Eh
Thermal correction to Enthalpy 0.184799 Eh
Thermal correction to Gibbs Free Energy 0.120255 Eh
Sum of electronic and zero-point Energies -985.393915 Eh
Sum of electronic and thermal Energies -985.377366 Eh
Sum of electronic and thermal Enthalpies -985.376422 Eh
Sum of electronic and thermal Free Energies -985.440966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0189 0.0184 1.5711 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9487 -104.1206 -90.5976 -7.7487 -0.0425 0.0600

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