GENERAL INFO

Title: 000117290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1
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: -504.432443670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9457 -0.1715 1.2200 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0128 -69.9846 -75.9074 0.1039 2.8473 -1.9135

JOB |

Energies

Energy Value Units
SCF Done: -504.432275568 Eh
Zero-point correction 0.260615 Eh
Thermal correction to Energy 0.274275 Eh
Thermal correction to Enthalpy 0.275219 Eh
Thermal correction to Gibbs Free Energy 0.222897 Eh
Sum of electronic and zero-point Energies -504.171661 Eh
Sum of electronic and thermal Energies -504.158001 Eh
Sum of electronic and thermal Enthalpies -504.157056 Eh
Sum of electronic and thermal Free Energies -504.209378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9887 0.0481 1.1961 1.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0680 -70.4482 -75.3804 1.1014 2.4974 -2.6902

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