GENERAL INFO

Title: 000144583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.554765655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4409 -0.9580 -0.9962 1.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0036 -74.6411 -81.8259 4.9617 -6.0769 1.2395

JOB |

Energies

Energy Value Units
SCF Done: -542.554720065 Eh
Zero-point correction 0.269160 Eh
Thermal correction to Energy 0.283220 Eh
Thermal correction to Enthalpy 0.284164 Eh
Thermal correction to Gibbs Free Energy 0.227779 Eh
Sum of electronic and zero-point Energies -542.285560 Eh
Sum of electronic and thermal Energies -542.271500 Eh
Sum of electronic and thermal Enthalpies -542.270556 Eh
Sum of electronic and thermal Free Energies -542.326941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4298 -1.0467 -0.9212 1.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6100 -74.4289 -82.0169 4.2250 -6.6308 0.5967

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