GENERAL INFO

Title: 000000550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -835.240747581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0024 1.7511 -0.8807 3.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2290 -81.7781 -97.2894 7.0968 -3.6744 8.5491

JOB |

Energies

Energy Value Units
SCF Done: -835.240760477 Eh
Zero-point correction 0.156771 Eh
Thermal correction to Energy 0.172399 Eh
Thermal correction to Enthalpy 0.173344 Eh
Thermal correction to Gibbs Free Energy 0.109789 Eh
Sum of electronic and zero-point Energies -835.083989 Eh
Sum of electronic and thermal Energies -835.068361 Eh
Sum of electronic and thermal Enthalpies -835.067417 Eh
Sum of electronic and thermal Free Energies -835.130971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8314 2.1516 -0.4560 3.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3763 -85.9551 -94.2039 6.2583 -3.2184 10.3702

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