GENERAL INFO

Title: 000103648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83568
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: -621.018867461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8602 -0.5712 1.9603 2.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8265 -92.3351 -97.0308 -0.7833 0.5431 5.2527

JOB |

Energies

Energy Value Units
SCF Done: -621.018848666 Eh
Zero-point correction 0.321959 Eh
Thermal correction to Energy 0.339438 Eh
Thermal correction to Enthalpy 0.340383 Eh
Thermal correction to Gibbs Free Energy 0.275166 Eh
Sum of electronic and zero-point Energies -620.696890 Eh
Sum of electronic and thermal Energies -620.679410 Eh
Sum of electronic and thermal Enthalpies -620.678466 Eh
Sum of electronic and thermal Free Energies -620.743683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8831 -0.5307 -1.9498 2.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6725 -92.3844 -97.1311 0.5182 0.3072 -5.2247

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