GENERAL INFO

Title: 000261397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9FO2
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: -826.261738711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 5.4343 -0.1815 5.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0775 -104.8049 -107.0898 -3.1098 -0.0278 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -826.261740487 Eh
Zero-point correction 0.195688 Eh
Thermal correction to Energy 0.209306 Eh
Thermal correction to Enthalpy 0.210250 Eh
Thermal correction to Gibbs Free Energy 0.153895 Eh
Sum of electronic and zero-point Energies -826.066052 Eh
Sum of electronic and thermal Energies -826.052435 Eh
Sum of electronic and thermal Enthalpies -826.051491 Eh
Sum of electronic and thermal Free Energies -826.107845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 -5.4365 0.0067 5.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0123 -104.5214 -107.0830 -3.3146 -0.2445 -0.1429

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