GENERAL INFO

Title: 000028400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4
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: -691.897471682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9770 -0.3203 3.1289 3.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8385 -76.4041 -93.7926 -0.1126 -3.6167 4.4995

JOB |

Energies

Energy Value Units
SCF Done: -691.897485866 Eh
Zero-point correction 0.267137 Eh
Thermal correction to Energy 0.284019 Eh
Thermal correction to Enthalpy 0.284963 Eh
Thermal correction to Gibbs Free Energy 0.221261 Eh
Sum of electronic and zero-point Energies -691.630349 Eh
Sum of electronic and thermal Energies -691.613467 Eh
Sum of electronic and thermal Enthalpies -691.612523 Eh
Sum of electronic and thermal Free Energies -691.676225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9829 -0.2053 -3.1367 3.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8818 -76.0121 -94.2517 0.3031 -3.5915 -3.7740

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