GENERAL INFO

Title: 000261393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169218
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: -826.252547514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5460 5.0794 -0.5490 6.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7585 -102.0264 -107.2937 -18.3268 1.8176 0.5033

JOB |

Energies

Energy Value Units
SCF Done: -826.252535373 Eh
Zero-point correction 0.195415 Eh
Thermal correction to Energy 0.209173 Eh
Thermal correction to Enthalpy 0.210117 Eh
Thermal correction to Gibbs Free Energy 0.153146 Eh
Sum of electronic and zero-point Energies -826.057121 Eh
Sum of electronic and thermal Energies -826.043363 Eh
Sum of electronic and thermal Enthalpies -826.042419 Eh
Sum of electronic and thermal Free Energies -826.099389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6111 -5.0630 0.0641 6.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8661 -101.3798 -107.1516 18.2448 -0.1748 0.6024

Report data Creative Commons License
This HTML file Creative Commons License