GENERAL INFO

Title: 000030337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 5
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: -805.066046089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2959 -0.8173 2.9736 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5009 -96.5593 -96.5259 -1.5391 1.9261 6.7738

JOB |

Energies

Energy Value Units
SCF Done: -805.066076505 Eh
Zero-point correction 0.280279 Eh
Thermal correction to Energy 0.296243 Eh
Thermal correction to Enthalpy 0.297187 Eh
Thermal correction to Gibbs Free Energy 0.237635 Eh
Sum of electronic and zero-point Energies -804.785798 Eh
Sum of electronic and thermal Energies -804.769834 Eh
Sum of electronic and thermal Enthalpies -804.768890 Eh
Sum of electronic and thermal Free Energies -804.828442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3039 -0.3619 3.0622 3.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5068 -94.5466 -98.5778 -1.2417 2.1275 6.5673

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