GENERAL INFO

Title: 000180087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109729
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: -580.811369005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4951 0.3596 -0.0505 0.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7756 -84.5140 -79.0313 -8.4863 4.5344 2.4893

JOB |

Energies

Energy Value Units
SCF Done: -580.811261789 Eh
Zero-point correction 0.288356 Eh
Thermal correction to Energy 0.303778 Eh
Thermal correction to Enthalpy 0.304722 Eh
Thermal correction to Gibbs Free Energy 0.245620 Eh
Sum of electronic and zero-point Energies -580.522906 Eh
Sum of electronic and thermal Energies -580.507484 Eh
Sum of electronic and thermal Enthalpies -580.506540 Eh
Sum of electronic and thermal Free Energies -580.565642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4988 0.3340 -0.1291 0.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8319 -83.0665 -80.4420 -7.5801 6.0135 3.3919

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