GENERAL INFO

Title: 000124224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.158030677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0123 1.4622 2.7564 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3679 -109.1210 -110.5358 -8.0001 4.8855 2.0134

JOB |

Energies

Energy Value Units
SCF Done: -808.157989578 Eh
Zero-point correction 0.314376 Eh
Thermal correction to Energy 0.332862 Eh
Thermal correction to Enthalpy 0.333806 Eh
Thermal correction to Gibbs Free Energy 0.269372 Eh
Sum of electronic and zero-point Energies -807.843614 Eh
Sum of electronic and thermal Energies -807.825128 Eh
Sum of electronic and thermal Enthalpies -807.824183 Eh
Sum of electronic and thermal Free Energies -807.888617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9887 1.5815 -2.7073 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3829 -109.0847 -110.6108 7.8515 5.2006 -1.8834

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