GENERAL INFO

Title: 000222540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.116553179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0824 0.3428 -1.2665 1.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4673 -85.7210 -91.9888 1.2470 6.7391 1.8077

JOB |

Energies

Energy Value Units
SCF Done: -620.116544045 Eh
Zero-point correction 0.320255 Eh
Thermal correction to Energy 0.335776 Eh
Thermal correction to Enthalpy 0.336720 Eh
Thermal correction to Gibbs Free Energy 0.275734 Eh
Sum of electronic and zero-point Energies -619.796289 Eh
Sum of electronic and thermal Energies -619.780768 Eh
Sum of electronic and thermal Enthalpies -619.779824 Eh
Sum of electronic and thermal Free Energies -619.840810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1003 0.3375 1.2524 1.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6586 -85.7149 -91.8068 -1.2335 6.7772 -1.8189

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