GENERAL INFO

Title: 000267872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6FNO3
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: -878.118874347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9312 0.9123 0.0005 2.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1114 -102.0148 -101.7328 15.5128 0.0002 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -878.118874434 Eh
Zero-point correction 0.159331 Eh
Thermal correction to Energy 0.172723 Eh
Thermal correction to Enthalpy 0.173667 Eh
Thermal correction to Gibbs Free Energy 0.118352 Eh
Sum of electronic and zero-point Energies -877.959543 Eh
Sum of electronic and thermal Energies -877.946152 Eh
Sum of electronic and thermal Enthalpies -877.945207 Eh
Sum of electronic and thermal Free Energies -878.000523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9306 -0.9137 0.0005 2.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0726 -102.0403 -101.7328 15.4577 -0.0004 0.0025

Report data Creative Commons License
This HTML file Creative Commons License