GENERAL INFO

Title: 000172844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.126479386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2059 1.6429 -0.3792 2.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8749 -89.4159 -95.4696 -0.6212 0.9418 -1.3330

JOB |

Energies

Energy Value Units
SCF Done: -658.126474632 Eh
Zero-point correction 0.325073 Eh
Thermal correction to Energy 0.340853 Eh
Thermal correction to Enthalpy 0.341797 Eh
Thermal correction to Gibbs Free Energy 0.283244 Eh
Sum of electronic and zero-point Energies -657.801402 Eh
Sum of electronic and thermal Energies -657.785621 Eh
Sum of electronic and thermal Enthalpies -657.784677 Eh
Sum of electronic and thermal Free Energies -657.843231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2303 -1.6268 -0.3693 2.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7254 -89.3783 -95.5437 -0.5365 -0.8432 1.2195

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