GENERAL INFO

Title: 000298743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187258
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: -805.781212818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1190 -1.6612 1.0761 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2902 -93.9056 -108.6789 1.6667 5.5694 -5.5586

JOB |

Energies

Energy Value Units
SCF Done: -805.781202091 Eh
Zero-point correction 0.272325 Eh
Thermal correction to Energy 0.289430 Eh
Thermal correction to Enthalpy 0.290375 Eh
Thermal correction to Gibbs Free Energy 0.224919 Eh
Sum of electronic and zero-point Energies -805.508877 Eh
Sum of electronic and thermal Energies -805.491772 Eh
Sum of electronic and thermal Enthalpies -805.490827 Eh
Sum of electronic and thermal Free Energies -805.556283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1048 -1.9052 0.5390 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1923 -92.0545 -110.6580 -0.0789 5.6056 -0.4457

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