GENERAL INFO

Title: 000277661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4F2N2O3
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: -688.963662832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9723 -1.7358 0.6884 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1712 -61.5377 -60.7622 0.2443 2.3225 3.7465

JOB |

Energies

Energy Value Units
SCF Done: -688.963657710 Eh
Zero-point correction 0.094096 Eh
Thermal correction to Energy 0.103902 Eh
Thermal correction to Enthalpy 0.104846 Eh
Thermal correction to Gibbs Free Energy 0.058769 Eh
Sum of electronic and zero-point Energies -688.869562 Eh
Sum of electronic and thermal Energies -688.859755 Eh
Sum of electronic and thermal Enthalpies -688.858811 Eh
Sum of electronic and thermal Free Energies -688.904889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8740 -1.8538 -0.6547 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1239 -62.0045 -60.3315 -0.8266 2.1437 -3.6080

Report data Creative Commons License
This HTML file Creative Commons License