GENERAL INFO

Title: 000168276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103111
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: -580.839701043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1687 1.4738 0.3150 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2582 -84.6590 -80.5110 -7.5692 1.2732 -3.3401

JOB |

Energies

Energy Value Units
SCF Done: -580.839726764 Eh
Zero-point correction 0.288083 Eh
Thermal correction to Energy 0.304156 Eh
Thermal correction to Enthalpy 0.305101 Eh
Thermal correction to Gibbs Free Energy 0.242822 Eh
Sum of electronic and zero-point Energies -580.551644 Eh
Sum of electronic and thermal Energies -580.535570 Eh
Sum of electronic and thermal Enthalpies -580.534626 Eh
Sum of electronic and thermal Free Energies -580.596905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 1.5164 0.4060 1.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4440 -85.3288 -80.9451 -7.6114 0.9623 -3.6427

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