GENERAL INFO

Title: 000278606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O6
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: -877.845570517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 -0.2471 -3.0493 3.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4429 -105.7277 -96.1447 8.1810 5.8322 -2.1517

JOB |

Energies

Energy Value Units
SCF Done: -877.845520517 Eh
Zero-point correction 0.238480 Eh
Thermal correction to Energy 0.256379 Eh
Thermal correction to Enthalpy 0.257323 Eh
Thermal correction to Gibbs Free Energy 0.190136 Eh
Sum of electronic and zero-point Energies -877.607040 Eh
Sum of electronic and thermal Energies -877.589142 Eh
Sum of electronic and thermal Enthalpies -877.588198 Eh
Sum of electronic and thermal Free Energies -877.655385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4551 -0.9837 -2.8928 3.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8826 -107.9770 -96.0049 6.6894 3.7117 0.3189

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