GENERAL INFO

Title: 000090830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.866611549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2494 -0.2994 3.1515 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8320 -86.7351 -97.6310 -0.3474 9.0091 1.1723

JOB |

Energies

Energy Value Units
SCF Done: -619.866632804 Eh
Zero-point correction 0.307823 Eh
Thermal correction to Energy 0.321338 Eh
Thermal correction to Enthalpy 0.322282 Eh
Thermal correction to Gibbs Free Energy 0.268490 Eh
Sum of electronic and zero-point Energies -619.558810 Eh
Sum of electronic and thermal Energies -619.545295 Eh
Sum of electronic and thermal Enthalpies -619.544351 Eh
Sum of electronic and thermal Free Energies -619.598142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2218 -0.2524 -3.1750 3.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7767 -86.7020 -97.9595 0.1946 9.1032 -0.9948

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