GENERAL INFO

Title: 000219905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O6
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: -802.896949503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4046 -2.2286 0.6321 4.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9569 -79.9741 -89.9396 0.1481 -4.8143 1.1930

JOB |

Energies

Energy Value Units
SCF Done: -802.896887235 Eh
Zero-point correction 0.250191 Eh
Thermal correction to Energy 0.266229 Eh
Thermal correction to Enthalpy 0.267173 Eh
Thermal correction to Gibbs Free Energy 0.206873 Eh
Sum of electronic and zero-point Energies -802.646696 Eh
Sum of electronic and thermal Energies -802.630659 Eh
Sum of electronic and thermal Enthalpies -802.629714 Eh
Sum of electronic and thermal Free Energies -802.690015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3877 2.1617 -0.9185 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0421 -80.1221 -89.7822 0.0697 3.9205 0.8501

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