GENERAL INFO

Title: 000038208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -731.825370973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2907 2.3326 0.2616 3.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7040 -93.9133 -104.0251 -4.1792 0.2195 1.4758

JOB |

Energies

Energy Value Units
SCF Done: -731.825385675 Eh
Zero-point correction 0.289047 Eh
Thermal correction to Energy 0.306165 Eh
Thermal correction to Enthalpy 0.307110 Eh
Thermal correction to Gibbs Free Energy 0.242648 Eh
Sum of electronic and zero-point Energies -731.536339 Eh
Sum of electronic and thermal Energies -731.519220 Eh
Sum of electronic and thermal Enthalpies -731.518276 Eh
Sum of electronic and thermal Free Energies -731.582738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1889 2.4421 -0.0510 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8007 -94.2913 -104.1931 4.3704 0.2121 -0.9093

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