GENERAL INFO

Title: 000228881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142011
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: -504.510485303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1939 2.9045 1.7730 3.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3104 -81.0554 -75.1277 -4.1599 -2.0232 -4.8566

JOB |

Energies

Energy Value Units
SCF Done: -504.510553172 Eh
Zero-point correction 0.266615 Eh
Thermal correction to Energy 0.278359 Eh
Thermal correction to Enthalpy 0.279304 Eh
Thermal correction to Gibbs Free Energy 0.228677 Eh
Sum of electronic and zero-point Energies -504.243938 Eh
Sum of electronic and thermal Energies -504.232194 Eh
Sum of electronic and thermal Enthalpies -504.231250 Eh
Sum of electronic and thermal Free Energies -504.281877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0610 -3.0195 1.5803 3.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9461 -82.4755 -74.2422 -3.9343 1.6398 4.3404

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