GENERAL INFO

Title: 000033002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22112
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: -660.562723141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4610 1.4283 -0.2494 1.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0880 -102.0241 -94.1996 -8.0825 2.2452 1.5068

JOB |

Energies

Energy Value Units
SCF Done: -660.562788265 Eh
Zero-point correction 0.366464 Eh
Thermal correction to Energy 0.385227 Eh
Thermal correction to Enthalpy 0.386171 Eh
Thermal correction to Gibbs Free Energy 0.316892 Eh
Sum of electronic and zero-point Energies -660.196325 Eh
Sum of electronic and thermal Energies -660.177561 Eh
Sum of electronic and thermal Enthalpies -660.176617 Eh
Sum of electronic and thermal Free Energies -660.245897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4535 -1.4188 0.3095 1.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0915 -102.0012 -94.3408 8.0898 -2.6110 1.8562

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