GENERAL INFO

Title: 000274348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O6
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: -880.230471648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0010 1.2348 1.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8773 -103.2496 -96.5405 7.8595 -0.0048 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -880.230496602 Eh
Zero-point correction 0.283375 Eh
Thermal correction to Energy 0.302415 Eh
Thermal correction to Enthalpy 0.303359 Eh
Thermal correction to Gibbs Free Energy 0.232364 Eh
Sum of electronic and zero-point Energies -879.947121 Eh
Sum of electronic and thermal Energies -879.928082 Eh
Sum of electronic and thermal Enthalpies -879.927138 Eh
Sum of electronic and thermal Free Energies -879.998132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -1.2343 0.0014 1.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4231 -95.9019 -104.7054 -0.0043 4.7645 0.0073

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