GENERAL INFO

Title: 000241093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148149
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: -579.623430511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5635 -0.4401 1.2499 2.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0913 -82.5065 -76.8832 -0.9661 0.0568 -0.8254

JOB |

Energies

Energy Value Units
SCF Done: -579.623440201 Eh
Zero-point correction 0.270297 Eh
Thermal correction to Energy 0.282961 Eh
Thermal correction to Enthalpy 0.283905 Eh
Thermal correction to Gibbs Free Energy 0.231537 Eh
Sum of electronic and zero-point Energies -579.353144 Eh
Sum of electronic and thermal Energies -579.340479 Eh
Sum of electronic and thermal Enthalpies -579.339535 Eh
Sum of electronic and thermal Free Energies -579.391903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5489 0.4467 -1.2774 2.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5139 -82.4749 -76.9156 1.1743 -0.0157 -0.8977

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