GENERAL INFO

Title: 000103375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 2
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: -660.481500935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2863 1.5174 -1.0719 2.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7481 -90.0486 -97.6593 4.1038 -3.6213 -1.7685

JOB |

Energies

Energy Value Units
SCF Done: -660.481489390 Eh
Zero-point correction 0.364673 Eh
Thermal correction to Energy 0.384898 Eh
Thermal correction to Enthalpy 0.385842 Eh
Thermal correction to Gibbs Free Energy 0.311812 Eh
Sum of electronic and zero-point Energies -660.116816 Eh
Sum of electronic and thermal Energies -660.096592 Eh
Sum of electronic and thermal Enthalpies -660.095647 Eh
Sum of electronic and thermal Free Energies -660.169677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2949 1.5618 0.9863 2.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2521 -89.9629 -97.8112 -4.0667 -3.3117 1.2882

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