GENERAL INFO

Title: 000140648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 2 N 4 O 8
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: -1095.10017299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3741 -0.0003 0.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6972 -97.0746 -94.1348 0.0007 1.2529 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1095.10014328 Eh
Zero-point correction 0.058720 Eh
Thermal correction to Energy 0.074335 Eh
Thermal correction to Enthalpy 0.075279 Eh
Thermal correction to Gibbs Free Energy 0.013832 Eh
Sum of electronic and zero-point Energies -1095.041423 Eh
Sum of electronic and thermal Energies -1095.025809 Eh
Sum of electronic and thermal Enthalpies -1095.024864 Eh
Sum of electronic and thermal Free Energies -1095.086311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3743 -0.0003 0.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9634 -97.0787 -93.8701 0.0007 -1.2709 -0.0003

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