GENERAL INFO

Title: 000235565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7FO2
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: -787.031398841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1721 0.7703 0.0003 2.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1878 -104.9287 -98.0104 8.1500 0.0002 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -787.031394905 Eh
Zero-point correction 0.168241 Eh
Thermal correction to Energy 0.180503 Eh
Thermal correction to Enthalpy 0.181447 Eh
Thermal correction to Gibbs Free Energy 0.129417 Eh
Sum of electronic and zero-point Energies -786.863154 Eh
Sum of electronic and thermal Energies -786.850892 Eh
Sum of electronic and thermal Enthalpies -786.849948 Eh
Sum of electronic and thermal Free Energies -786.901978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1797 0.7484 -0.0003 2.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1167 -104.7469 -98.0104 -8.3335 -0.0001 -0.0048

Report data Creative Commons License
This HTML file Creative Commons License