GENERAL INFO

Title: 000084204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55012
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: -691.915784114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0337 0.2390 -0.1844 1.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3302 -96.7187 -82.2959 -11.9491 -0.1472 -0.0310

JOB |

Energies

Energy Value Units
SCF Done: -691.915775293 Eh
Zero-point correction 0.268771 Eh
Thermal correction to Energy 0.286020 Eh
Thermal correction to Enthalpy 0.286964 Eh
Thermal correction to Gibbs Free Energy 0.219301 Eh
Sum of electronic and zero-point Energies -691.647004 Eh
Sum of electronic and thermal Energies -691.629756 Eh
Sum of electronic and thermal Enthalpies -691.628811 Eh
Sum of electronic and thermal Free Energies -691.696474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0352 -0.2338 0.1822 1.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2401 -96.8854 -82.2929 11.7390 0.2673 -0.2148

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