GENERAL INFO

Title: 000112698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87944
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: -580.871111231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5450 0.0352 1.3654 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2877 -76.1408 -81.8126 -2.1409 8.1374 -2.2925

JOB |

Energies

Energy Value Units
SCF Done: -580.871118388 Eh
Zero-point correction 0.290209 Eh
Thermal correction to Energy 0.305205 Eh
Thermal correction to Enthalpy 0.306149 Eh
Thermal correction to Gibbs Free Energy 0.247146 Eh
Sum of electronic and zero-point Energies -580.580909 Eh
Sum of electronic and thermal Energies -580.565914 Eh
Sum of electronic and thermal Enthalpies -580.564970 Eh
Sum of electronic and thermal Free Energies -580.623972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5714 0.0388 -1.3348 2.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6550 -76.3209 -81.3857 2.1828 8.1290 2.2782

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