GENERAL INFO

Title: 000240218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.533576031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2881 0.1184 0.0024 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7660 -92.7072 -97.6957 1.7754 -0.1310 -0.8803

JOB |

Energies

Energy Value Units
SCF Done: -660.533566696 Eh
Zero-point correction 0.367547 Eh
Thermal correction to Energy 0.385936 Eh
Thermal correction to Enthalpy 0.386880 Eh
Thermal correction to Gibbs Free Energy 0.321225 Eh
Sum of electronic and zero-point Energies -660.166020 Eh
Sum of electronic and thermal Energies -660.147631 Eh
Sum of electronic and thermal Enthalpies -660.146687 Eh
Sum of electronic and thermal Free Energies -660.212341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2895 0.0829 0.0072 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6632 -92.6587 -97.6882 -1.8038 -0.0605 0.8991

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