GENERAL INFO

Title: 000014911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9063
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: -546.144101835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2467 1.5853 2.3228 2.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8518 -84.9484 -87.7423 -5.4520 -8.3158 -3.2165

JOB |

Energies

Energy Value Units
SCF Done: -546.143998589 Eh
Zero-point correction 0.332771 Eh
Thermal correction to Energy 0.350465 Eh
Thermal correction to Enthalpy 0.351409 Eh
Thermal correction to Gibbs Free Energy 0.285968 Eh
Sum of electronic and zero-point Energies -545.811228 Eh
Sum of electronic and thermal Energies -545.793534 Eh
Sum of electronic and thermal Enthalpies -545.792590 Eh
Sum of electronic and thermal Free Energies -545.858031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2135 1.9995 1.9808 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6519 -86.1939 -86.8684 -7.0756 -7.2529 -3.6861

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