GENERAL INFO

Title: 000225713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134397
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: -880.248506982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5770 -0.8593 -0.3444 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6264 -93.1983 -105.9153 2.8751 3.5862 2.5808

JOB |

Energies

Energy Value Units
SCF Done: -880.248496099 Eh
Zero-point correction 0.281542 Eh
Thermal correction to Energy 0.302371 Eh
Thermal correction to Enthalpy 0.303315 Eh
Thermal correction to Gibbs Free Energy 0.226302 Eh
Sum of electronic and zero-point Energies -879.966954 Eh
Sum of electronic and thermal Energies -879.946125 Eh
Sum of electronic and thermal Enthalpies -879.945181 Eh
Sum of electronic and thermal Free Energies -880.022195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 0.8790 0.2079 1.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3966 -92.9005 -106.3507 -3.1910 -3.3141 0.3989

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