GENERAL INFO

Title: 000298858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.879178854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8501 -2.0397 -1.0642 3.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9912 -80.5163 -85.7390 -2.5301 -1.4900 3.7798

JOB |

Energies

Energy Value Units
SCF Done: -691.879201351 Eh
Zero-point correction 0.269546 Eh
Thermal correction to Energy 0.285249 Eh
Thermal correction to Enthalpy 0.286193 Eh
Thermal correction to Gibbs Free Energy 0.227000 Eh
Sum of electronic and zero-point Energies -691.609656 Eh
Sum of electronic and thermal Energies -691.593952 Eh
Sum of electronic and thermal Enthalpies -691.593008 Eh
Sum of electronic and thermal Free Energies -691.652202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9360 -2.0891 -0.6633 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2418 -79.1687 -86.8707 -2.2970 -0.7782 2.6963

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