GENERAL INFO

Title: 000282580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O6
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: -1028.82546179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9375 -0.2225 3.2883 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2997 -137.8819 -122.8350 -5.2350 9.6196 -8.0605

JOB |

Energies

Energy Value Units
SCF Done: -1028.82541240 Eh
Zero-point correction 0.236664 Eh
Thermal correction to Energy 0.256544 Eh
Thermal correction to Enthalpy 0.257489 Eh
Thermal correction to Gibbs Free Energy 0.182326 Eh
Sum of electronic and zero-point Energies -1028.588748 Eh
Sum of electronic and thermal Energies -1028.568868 Eh
Sum of electronic and thermal Enthalpies -1028.567924 Eh
Sum of electronic and thermal Free Energies -1028.643087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9133 1.3469 3.0233 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9460 -131.1092 -129.7754 -7.3116 -7.3448 10.7783

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