GENERAL INFO

Title: 000218305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129578
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: -805.643120717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3292 1.1723 -0.0926 1.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9830 -103.2746 -111.9224 1.7489 0.4891 1.1413

JOB |

Energies

Energy Value Units
SCF Done: -805.643140371 Eh
Zero-point correction 0.260397 Eh
Thermal correction to Energy 0.275981 Eh
Thermal correction to Enthalpy 0.276925 Eh
Thermal correction to Gibbs Free Energy 0.216422 Eh
Sum of electronic and zero-point Energies -805.382743 Eh
Sum of electronic and thermal Energies -805.367159 Eh
Sum of electronic and thermal Enthalpies -805.366215 Eh
Sum of electronic and thermal Free Energies -805.426719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2998 1.1806 -0.0863 1.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1487 -103.0032 -111.9022 1.8298 0.0529 1.1592

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