GENERAL INFO

Title: 000283138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O6
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: -1066.92309111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7988 -2.0903 3.8166 7.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5623 -138.6562 -129.0835 17.3174 -21.6091 0.8767

JOB |

Energies

Energy Value Units
SCF Done: -1066.92309282 Eh
Zero-point correction 0.247711 Eh
Thermal correction to Energy 0.265634 Eh
Thermal correction to Enthalpy 0.266578 Eh
Thermal correction to Gibbs Free Energy 0.201757 Eh
Sum of electronic and zero-point Energies -1066.675382 Eh
Sum of electronic and thermal Energies -1066.657459 Eh
Sum of electronic and thermal Enthalpies -1066.656514 Eh
Sum of electronic and thermal Free Energies -1066.721336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7809 2.0856 -3.8462 7.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8071 -138.7015 -129.5843 -18.0473 21.0928 1.0845

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