GENERAL INFO

Title: 000252941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.657745027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 0.6494 -1.4904 1.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5660 -80.3314 -82.1414 1.1338 -3.3376 1.5918

JOB |

Energies

Energy Value Units
SCF Done: -579.657824841 Eh
Zero-point correction 0.267732 Eh
Thermal correction to Energy 0.282036 Eh
Thermal correction to Enthalpy 0.282981 Eh
Thermal correction to Gibbs Free Energy 0.225988 Eh
Sum of electronic and zero-point Energies -579.390093 Eh
Sum of electronic and thermal Energies -579.375788 Eh
Sum of electronic and thermal Enthalpies -579.374844 Eh
Sum of electronic and thermal Free Energies -579.431837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 1.1409 -1.1483 1.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3616 -81.6453 -81.1951 1.7834 -2.4601 1.9758

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