GENERAL INFO

Title: 000234236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.685168164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1375 -0.5525 1.2603 1.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5955 -86.5113 -79.5778 -1.5303 0.5943 -0.7036

JOB |

Energies

Energy Value Units
SCF Done: -654.685122070 Eh
Zero-point correction 0.269636 Eh
Thermal correction to Energy 0.285547 Eh
Thermal correction to Enthalpy 0.286491 Eh
Thermal correction to Gibbs Free Energy 0.226360 Eh
Sum of electronic and zero-point Energies -654.415487 Eh
Sum of electronic and thermal Energies -654.399575 Eh
Sum of electronic and thermal Enthalpies -654.398631 Eh
Sum of electronic and thermal Free Energies -654.458762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1157 0.4144 1.3144 1.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7666 -86.3010 -79.5206 -2.0751 -0.5687 0.0524

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