GENERAL INFO

Title: 000283455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O7
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: -954.210615209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8664 2.8538 -1.1990 4.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4154 -115.4060 -96.8590 6.7671 4.0208 6.9254

JOB |

Energies

Energy Value Units
SCF Done: -954.210563579 Eh
Zero-point correction 0.263282 Eh
Thermal correction to Energy 0.282755 Eh
Thermal correction to Enthalpy 0.283699 Eh
Thermal correction to Gibbs Free Energy 0.210420 Eh
Sum of electronic and zero-point Energies -953.947282 Eh
Sum of electronic and thermal Energies -953.927808 Eh
Sum of electronic and thermal Enthalpies -953.926864 Eh
Sum of electronic and thermal Free Energies -954.000144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 2.1930 -1.3610 4.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3567 -116.9788 -97.0870 4.4133 4.8648 5.8837

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