GENERAL INFO

Title: 000245450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152450
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: -880.219909056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9595 -2.4783 0.0610 3.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1414 -91.5713 -105.0066 -5.4251 1.2012 1.0820

JOB |

Energies

Energy Value Units
SCF Done: -880.219867015 Eh
Zero-point correction 0.281398 Eh
Thermal correction to Energy 0.301310 Eh
Thermal correction to Enthalpy 0.302254 Eh
Thermal correction to Gibbs Free Energy 0.230803 Eh
Sum of electronic and zero-point Energies -879.938469 Eh
Sum of electronic and thermal Energies -879.918557 Eh
Sum of electronic and thermal Enthalpies -879.917613 Eh
Sum of electronic and thermal Free Energies -879.989064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0526 2.3631 -0.0040 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6077 -92.1352 -104.8496 -5.3524 -1.2348 -1.5868

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