GENERAL INFO

Title: 000247917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O6
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: -955.155699670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4508 0.2666 1.2713 4.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4300 -117.4056 -109.9257 10.6853 11.1884 1.2507

JOB |

Energies

Energy Value Units
SCF Done: -955.155753211 Eh
Zero-point correction 0.273480 Eh
Thermal correction to Energy 0.292183 Eh
Thermal correction to Enthalpy 0.293127 Eh
Thermal correction to Gibbs Free Energy 0.225240 Eh
Sum of electronic and zero-point Energies -954.882273 Eh
Sum of electronic and thermal Energies -954.863571 Eh
Sum of electronic and thermal Enthalpies -954.862626 Eh
Sum of electronic and thermal Free Energies -954.930514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3275 -0.1505 -1.6580 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2374 -117.1612 -113.1811 -3.0144 13.2644 3.3630

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