GENERAL INFO

Title: 000245407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O3
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: -735.695723348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7717 -2.2922 1.8166 3.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3870 -102.2031 -104.3180 4.4827 0.5388 2.4575

JOB |

Energies

Energy Value Units
SCF Done: -735.695715289 Eh
Zero-point correction 0.370483 Eh
Thermal correction to Energy 0.391315 Eh
Thermal correction to Enthalpy 0.392259 Eh
Thermal correction to Gibbs Free Energy 0.317841 Eh
Sum of electronic and zero-point Energies -735.325233 Eh
Sum of electronic and thermal Energies -735.304401 Eh
Sum of electronic and thermal Enthalpies -735.303456 Eh
Sum of electronic and thermal Free Energies -735.377874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7789 -2.9089 0.2611 3.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0746 -106.0939 -101.4316 3.1191 2.0714 0.8670

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