GENERAL INFO

Title: 000126231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 N 2 O 4
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: -858.742086569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6080 5.4587 0.4844 8.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2168 -91.0896 -97.3158 11.9557 -5.9164 8.1496

JOB |

Energies

Energy Value Units
SCF Done: -858.742118226 Eh
Zero-point correction 0.200618 Eh
Thermal correction to Energy 0.215457 Eh
Thermal correction to Enthalpy 0.216402 Eh
Thermal correction to Gibbs Free Energy 0.158110 Eh
Sum of electronic and zero-point Energies -858.541500 Eh
Sum of electronic and thermal Energies -858.526661 Eh
Sum of electronic and thermal Enthalpies -858.525717 Eh
Sum of electronic and thermal Free Energies -858.584009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0350 5.9692 1.2828 8.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7928 -94.6717 -95.7155 13.0666 -4.3461 7.5556

Report data Creative Commons License
This HTML file Creative Commons License