GENERAL INFO

Title: 000261676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O
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: -504.487035525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3463 0.7105 -0.6800 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3674 -70.5626 -73.5138 2.4841 -1.9799 -0.5505

JOB |

Energies

Energy Value Units
SCF Done: -504.487020222 Eh
Zero-point correction 0.268254 Eh
Thermal correction to Energy 0.278924 Eh
Thermal correction to Enthalpy 0.279868 Eh
Thermal correction to Gibbs Free Energy 0.232385 Eh
Sum of electronic and zero-point Energies -504.218766 Eh
Sum of electronic and thermal Energies -504.208096 Eh
Sum of electronic and thermal Enthalpies -504.207152 Eh
Sum of electronic and thermal Free Energies -504.254635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2982 -0.7813 0.6959 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9482 -70.9691 -73.5136 -2.9994 2.0596 -0.4373

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