GENERAL INFO

Title: 000140647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 3 N 3 O 6
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: -989.983356993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 -0.7464 0.2099 0.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6288 -82.5171 -81.2892 1.6587 1.8866 -0.3355

JOB |

Energies

Energy Value Units
SCF Done: -989.983342001 Eh
Zero-point correction 0.050465 Eh
Thermal correction to Energy 0.064016 Eh
Thermal correction to Enthalpy 0.064961 Eh
Thermal correction to Gibbs Free Energy 0.008400 Eh
Sum of electronic and zero-point Energies -989.932877 Eh
Sum of electronic and thermal Energies -989.919326 Eh
Sum of electronic and thermal Enthalpies -989.918381 Eh
Sum of electronic and thermal Free Energies -989.974942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2265 -0.7391 -0.1652 0.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6598 -82.7631 -81.0435 -1.5994 1.8162 0.4135

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