GENERAL INFO

Title: 000061092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45110
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: -580.820263012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2505 2.2757 -1.5325 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4127 -81.4381 -84.3336 2.6254 -3.9905 4.1593

JOB |

Energies

Energy Value Units
SCF Done: -580.820305824 Eh
Zero-point correction 0.287803 Eh
Thermal correction to Energy 0.304118 Eh
Thermal correction to Enthalpy 0.305062 Eh
Thermal correction to Gibbs Free Energy 0.240648 Eh
Sum of electronic and zero-point Energies -580.532503 Eh
Sum of electronic and thermal Energies -580.516188 Eh
Sum of electronic and thermal Enthalpies -580.515243 Eh
Sum of electronic and thermal Free Energies -580.579658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2343 2.2538 1.5774 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3925 -81.4559 -84.5207 -2.6497 -4.0233 -4.1971

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