GENERAL INFO

Title: 000166363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103641
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: -621.060148629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0984 -0.9409 -1.4677 3.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7559 -90.4146 -93.5393 -5.7338 -5.8983 -1.9882

JOB |

Energies

Energy Value Units
SCF Done: -621.060162864 Eh
Zero-point correction 0.324964 Eh
Thermal correction to Energy 0.340834 Eh
Thermal correction to Enthalpy 0.341778 Eh
Thermal correction to Gibbs Free Energy 0.283592 Eh
Sum of electronic and zero-point Energies -620.735199 Eh
Sum of electronic and thermal Energies -620.719329 Eh
Sum of electronic and thermal Enthalpies -620.718385 Eh
Sum of electronic and thermal Free Energies -620.776571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0900 -0.9710 1.4663 3.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7639 -90.6533 -93.5921 6.0679 -5.9858 2.1156

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