GENERAL INFO

Title: 000085452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.872407353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9304 1.1448 -1.1981 1.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1231 -82.7777 -81.9125 2.2513 -2.4521 3.5607

JOB |

Energies

Energy Value Units
SCF Done: -580.872425721 Eh
Zero-point correction 0.291014 Eh
Thermal correction to Energy 0.305809 Eh
Thermal correction to Enthalpy 0.306753 Eh
Thermal correction to Gibbs Free Energy 0.247639 Eh
Sum of electronic and zero-point Energies -580.581412 Eh
Sum of electronic and thermal Energies -580.566617 Eh
Sum of electronic and thermal Enthalpies -580.565673 Eh
Sum of electronic and thermal Free Energies -580.624787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 1.1242 -1.2257 1.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0463 -82.6309 -82.0477 2.0213 -2.4747 3.5878

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