GENERAL INFO

Title: 000261371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3
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: -805.791079044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 -0.6861 -1.9799 3.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4371 -105.7045 -104.6858 1.6743 0.5914 -5.6822

JOB |

Energies

Energy Value Units
SCF Done: -805.791058075 Eh
Zero-point correction 0.273131 Eh
Thermal correction to Energy 0.288963 Eh
Thermal correction to Enthalpy 0.289907 Eh
Thermal correction to Gibbs Free Energy 0.228708 Eh
Sum of electronic and zero-point Energies -805.517927 Eh
Sum of electronic and thermal Energies -805.502096 Eh
Sum of electronic and thermal Enthalpies -805.501151 Eh
Sum of electronic and thermal Free Energies -805.562350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4302 0.1260 -2.3234 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7479 -102.7493 -107.7873 1.0533 1.0364 5.1930

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