GENERAL INFO

Title: 000148421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.361186861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4255 2.9352 -3.9455 5.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2030 -119.1184 -117.9193 -12.8414 -4.9406 -1.9387

JOB |

Energies

Energy Value Units
SCF Done: -883.361187361 Eh
Zero-point correction 0.320371 Eh
Thermal correction to Energy 0.340571 Eh
Thermal correction to Enthalpy 0.341515 Eh
Thermal correction to Gibbs Free Energy 0.272599 Eh
Sum of electronic and zero-point Energies -883.040817 Eh
Sum of electronic and thermal Energies -883.020617 Eh
Sum of electronic and thermal Enthalpies -883.019672 Eh
Sum of electronic and thermal Free Energies -883.088589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8792 3.2867 -3.3122 5.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5076 -119.0794 -116.2932 -12.4035 -6.2109 -1.7492

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