GENERAL INFO

Title: 000229658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.039564786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 1.0502 1.5736 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1034 -83.2292 -83.1909 0.8196 1.7217 1.2953

JOB |

Energies

Energy Value Units
SCF Done: -582.039489165 Eh
Zero-point correction 0.310879 Eh
Thermal correction to Energy 0.325677 Eh
Thermal correction to Enthalpy 0.326622 Eh
Thermal correction to Gibbs Free Energy 0.271072 Eh
Sum of electronic and zero-point Energies -581.728610 Eh
Sum of electronic and thermal Energies -581.713812 Eh
Sum of electronic and thermal Enthalpies -581.712868 Eh
Sum of electronic and thermal Free Energies -581.768417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5905 0.4334 1.6972 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4585 -82.5165 -82.7446 -3.4644 -1.2882 -0.0181

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