GENERAL INFO

Title: 000042751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29699
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: -731.152624453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4369 1.2537 -2.0456 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7360 -89.8640 -94.7013 -3.3773 2.4490 1.0671

JOB |

Energies

Energy Value Units
SCF Done: -731.152656605 Eh
Zero-point correction 0.294947 Eh
Thermal correction to Energy 0.313885 Eh
Thermal correction to Enthalpy 0.314830 Eh
Thermal correction to Gibbs Free Energy 0.247055 Eh
Sum of electronic and zero-point Energies -730.857710 Eh
Sum of electronic and thermal Energies -730.838771 Eh
Sum of electronic and thermal Enthalpies -730.837827 Eh
Sum of electronic and thermal Free Energies -730.905601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 -1.3385 1.9993 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3046 -89.9353 -95.0254 2.3287 -2.9835 1.0808

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