GENERAL INFO

Title: 000242138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146259
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: -660.538814808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2056 -0.2100 -0.1169 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3112 -92.9877 -97.1058 0.8454 0.7560 1.0818

JOB |

Energies

Energy Value Units
SCF Done: -660.538828564 Eh
Zero-point correction 0.366438 Eh
Thermal correction to Energy 0.385055 Eh
Thermal correction to Enthalpy 0.385999 Eh
Thermal correction to Gibbs Free Energy 0.320307 Eh
Sum of electronic and zero-point Energies -660.172390 Eh
Sum of electronic and thermal Energies -660.153774 Eh
Sum of electronic and thermal Enthalpies -660.152830 Eh
Sum of electronic and thermal Free Energies -660.218521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2059 0.2156 0.0999 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2064 -92.9184 -97.1575 -0.7858 -0.7866 0.9688

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