GENERAL INFO

Title: 000113733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -810.811771054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 2.5772 0.4903 2.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2932 -111.0824 -101.1249 2.2259 3.7171 -8.8182

JOB |

Energies

Energy Value Units
SCF Done: -810.811776413 Eh
Zero-point correction 0.373127 Eh
Thermal correction to Energy 0.395831 Eh
Thermal correction to Enthalpy 0.396775 Eh
Thermal correction to Gibbs Free Energy 0.314980 Eh
Sum of electronic and zero-point Energies -810.438650 Eh
Sum of electronic and thermal Energies -810.415946 Eh
Sum of electronic and thermal Enthalpies -810.415002 Eh
Sum of electronic and thermal Free Energies -810.496796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3592 -2.4053 0.7334 2.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5763 -109.4549 -102.9114 3.1695 -4.6487 9.2934

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