GENERAL INFO

Title: 000103601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.065981184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6777 -1.1922 -0.0114 1.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1440 -82.4648 -97.4577 2.5652 0.9065 0.7737

JOB |

Energies

Energy Value Units
SCF Done: -621.065986761 Eh
Zero-point correction 0.323387 Eh
Thermal correction to Energy 0.340437 Eh
Thermal correction to Enthalpy 0.341381 Eh
Thermal correction to Gibbs Free Energy 0.279853 Eh
Sum of electronic and zero-point Energies -620.742600 Eh
Sum of electronic and thermal Energies -620.725550 Eh
Sum of electronic and thermal Enthalpies -620.724606 Eh
Sum of electronic and thermal Free Energies -620.786134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6846 1.1876 -0.0568 1.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1683 -82.2149 -97.4795 -2.4791 -0.8422 0.0042

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