GENERAL INFO

Title: 000219460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O4
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: -653.809479597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7860 -0.4300 -0.2854 2.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8213 -78.7554 -76.0947 5.9117 1.5417 -5.6943

JOB |

Energies

Energy Value Units
SCF Done: -653.809459232 Eh
Zero-point correction 0.261133 Eh
Thermal correction to Energy 0.277776 Eh
Thermal correction to Enthalpy 0.278720 Eh
Thermal correction to Gibbs Free Energy 0.216429 Eh
Sum of electronic and zero-point Energies -653.548326 Eh
Sum of electronic and thermal Energies -653.531684 Eh
Sum of electronic and thermal Enthalpies -653.530739 Eh
Sum of electronic and thermal Free Energies -653.593030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8115 -0.1376 0.3253 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7331 -76.8472 -76.0054 -3.9900 -2.6771 -5.3124

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