GENERAL INFO

Title: 000276518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4
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: -809.656595438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9100 -0.9184 -2.2000 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4583 -105.4456 -107.1969 -0.6804 3.6552 -6.8154

JOB |

Energies

Energy Value Units
SCF Done: -809.656538533 Eh
Zero-point correction 0.351757 Eh
Thermal correction to Energy 0.372423 Eh
Thermal correction to Enthalpy 0.373367 Eh
Thermal correction to Gibbs Free Energy 0.299798 Eh
Sum of electronic and zero-point Energies -809.304781 Eh
Sum of electronic and thermal Energies -809.284116 Eh
Sum of electronic and thermal Enthalpies -809.283171 Eh
Sum of electronic and thermal Free Energies -809.356740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0736 0.2678 -2.2994 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7494 -98.1551 -109.6080 6.7275 7.3545 -2.1577

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