GENERAL INFO

Title: 000233173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O4
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: -810.782134034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8063 -1.3904 -0.2264 2.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3332 -93.0172 -108.6802 1.5881 -5.5904 1.5096

JOB |

Energies

Energy Value Units
SCF Done: -810.781987491 Eh
Zero-point correction 0.377744 Eh
Thermal correction to Energy 0.396783 Eh
Thermal correction to Enthalpy 0.397727 Eh
Thermal correction to Gibbs Free Energy 0.328121 Eh
Sum of electronic and zero-point Energies -810.404244 Eh
Sum of electronic and thermal Energies -810.385205 Eh
Sum of electronic and thermal Enthalpies -810.384261 Eh
Sum of electronic and thermal Free Energies -810.453866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2917 1.8640 -0.3185 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6724 -92.4228 -109.0278 0.4381 5.4080 -0.2143

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