GENERAL INFO

Title: 000223021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132162
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: -955.133807673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1163 -2.2897 0.5368 7.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7510 -110.5194 -108.2338 13.5756 0.4290 6.7922

JOB |

Energies

Energy Value Units
SCF Done: -955.133833847 Eh
Zero-point correction 0.271252 Eh
Thermal correction to Energy 0.290561 Eh
Thermal correction to Enthalpy 0.291505 Eh
Thermal correction to Gibbs Free Energy 0.221342 Eh
Sum of electronic and zero-point Energies -954.862582 Eh
Sum of electronic and thermal Energies -954.843273 Eh
Sum of electronic and thermal Enthalpies -954.842329 Eh
Sum of electronic and thermal Free Energies -954.912492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1781 0.6316 2.0616 7.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4751 -100.7498 -115.7780 10.3859 7.9639 -0.4004

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