GENERAL INFO

Title: 000116367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.098424898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4240 1.1352 1.5314 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4914 -86.3871 -84.8754 -2.2688 -1.1164 -4.0547

JOB |

Energies

Energy Value Units
SCF Done: -546.098387809 Eh
Zero-point correction 0.332353 Eh
Thermal correction to Energy 0.348902 Eh
Thermal correction to Enthalpy 0.349846 Eh
Thermal correction to Gibbs Free Energy 0.289103 Eh
Sum of electronic and zero-point Energies -545.766035 Eh
Sum of electronic and thermal Energies -545.749486 Eh
Sum of electronic and thermal Enthalpies -545.748542 Eh
Sum of electronic and thermal Free Energies -545.809285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5017 -1.1053 -1.4789 2.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5982 -86.2965 -84.9920 2.5167 1.2429 -4.0410

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