GENERAL INFO

Title: 000224849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.626937628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9186 -0.2827 -0.7226 1.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5737 -105.8242 -103.4418 1.5931 -8.3851 7.8286

JOB |

Energies

Energy Value Units
SCF Done: -805.626922279 Eh
Zero-point correction 0.262538 Eh
Thermal correction to Energy 0.276738 Eh
Thermal correction to Enthalpy 0.277683 Eh
Thermal correction to Gibbs Free Energy 0.221094 Eh
Sum of electronic and zero-point Energies -805.364384 Eh
Sum of electronic and thermal Energies -805.350184 Eh
Sum of electronic and thermal Enthalpies -805.349240 Eh
Sum of electronic and thermal Free Energies -805.405828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 -0.3587 -0.7212 1.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5021 -105.2552 -104.0205 1.1533 -8.8571 7.3265

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