GENERAL INFO

Title: 000077307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -987.468848580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2139 7.1868 1.7117 9.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2360 -94.9952 -107.6554 -14.4102 -4.9165 1.2485

JOB |

Energies

Energy Value Units
SCF Done: -987.468883207 Eh
Zero-point correction 0.180339 Eh
Thermal correction to Energy 0.196434 Eh
Thermal correction to Enthalpy 0.197378 Eh
Thermal correction to Gibbs Free Energy 0.136970 Eh
Sum of electronic and zero-point Energies -987.288544 Eh
Sum of electronic and thermal Energies -987.272449 Eh
Sum of electronic and thermal Enthalpies -987.271505 Eh
Sum of electronic and thermal Free Energies -987.331914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9427 7.5727 0.0040 9.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9479 -94.7221 -107.5178 16.7837 0.0102 0.0048

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