GENERAL INFO

Title: 000293003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.554191480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3425 -1.2909 0.5765 1.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1707 -77.3874 -83.5360 -0.9309 0.5280 0.6021

JOB |

Energies

Energy Value Units
SCF Done: -542.554185353 Eh
Zero-point correction 0.266865 Eh
Thermal correction to Energy 0.281579 Eh
Thermal correction to Enthalpy 0.282523 Eh
Thermal correction to Gibbs Free Energy 0.226255 Eh
Sum of electronic and zero-point Energies -542.287320 Eh
Sum of electronic and thermal Energies -542.272607 Eh
Sum of electronic and thermal Enthalpies -542.271663 Eh
Sum of electronic and thermal Free Energies -542.327930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3363 1.3169 0.5304 1.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4714 -77.4352 -83.4982 -0.8513 -0.4166 -0.8259

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