GENERAL INFO

Title: 000254495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5F3N2O6
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: -1204.85281122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4964 1.3975 -2.1563 3.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7599 -134.3344 -111.4020 -6.0045 6.3536 -8.0508

JOB |

Energies

Energy Value Units
SCF Done: -1204.85277315 Eh
Zero-point correction 0.145700 Eh
Thermal correction to Energy 0.163612 Eh
Thermal correction to Enthalpy 0.164556 Eh
Thermal correction to Gibbs Free Energy 0.095789 Eh
Sum of electronic and zero-point Energies -1204.707073 Eh
Sum of electronic and thermal Energies -1204.689161 Eh
Sum of electronic and thermal Enthalpies -1204.688217 Eh
Sum of electronic and thermal Free Energies -1204.756984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4262 -0.6158 -2.5630 3.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5618 -137.4791 -107.4218 -3.4863 -6.6445 0.8976

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