GENERAL INFO

Title: 000198055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -989.876998207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 -1.5043 5.3927 5.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2990 -111.6040 -113.1666 -10.9882 -3.7689 -6.7673

JOB |

Energies

Energy Value Units
SCF Done: -989.877043819 Eh
Zero-point correction 0.228543 Eh
Thermal correction to Energy 0.245230 Eh
Thermal correction to Enthalpy 0.246174 Eh
Thermal correction to Gibbs Free Energy 0.182925 Eh
Sum of electronic and zero-point Energies -989.648501 Eh
Sum of electronic and thermal Energies -989.631814 Eh
Sum of electronic and thermal Enthalpies -989.630870 Eh
Sum of electronic and thermal Free Energies -989.694119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8934 -0.9537 -5.5219 5.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2365 -113.0165 -111.6370 11.5044 -2.3746 6.9413

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