GENERAL INFO

Title: 000028594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -730.993300422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 2.2804 -0.0024 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9253 -93.7142 -86.9525 -0.0534 6.8096 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -730.993311858 Eh
Zero-point correction 0.295417 Eh
Thermal correction to Energy 0.313188 Eh
Thermal correction to Enthalpy 0.314133 Eh
Thermal correction to Gibbs Free Energy 0.247080 Eh
Sum of electronic and zero-point Energies -730.697895 Eh
Sum of electronic and thermal Energies -730.680123 Eh
Sum of electronic and thermal Enthalpies -730.679179 Eh
Sum of electronic and thermal Free Energies -730.746232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 2.2804 0.0012 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7754 -94.1773 -87.1022 0.0074 7.0775 -0.0052

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