GENERAL INFO

Title: 000141932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 2 N 6 O 9
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: -1358.08109844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1711 0.1335 -4.5102 5.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5243 -134.8358 -119.0218 4.4871 -1.1289 -3.5192

JOB |

Energies

Energy Value Units
SCF Done: -1358.08108985 Eh
Zero-point correction 0.128879 Eh
Thermal correction to Energy 0.149715 Eh
Thermal correction to Enthalpy 0.150659 Eh
Thermal correction to Gibbs Free Energy 0.075770 Eh
Sum of electronic and zero-point Energies -1357.952211 Eh
Sum of electronic and thermal Energies -1357.931375 Eh
Sum of electronic and thermal Enthalpies -1357.930431 Eh
Sum of electronic and thermal Free Energies -1358.005320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5583 1.5351 -4.0220 5.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0490 -130.6530 -121.1350 4.7419 -1.6806 -5.8537

Report data Creative Commons License
This HTML file Creative Commons License