GENERAL INFO

Title: 000223114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F2N2O4
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: -956.680511374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5562 -1.5069 -0.3971 2.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5307 -108.3415 -99.1851 5.0894 0.1948 3.7338

JOB |

Energies

Energy Value Units
SCF Done: -956.680500924 Eh
Zero-point correction 0.169034 Eh
Thermal correction to Energy 0.184838 Eh
Thermal correction to Enthalpy 0.185783 Eh
Thermal correction to Gibbs Free Energy 0.124492 Eh
Sum of electronic and zero-point Energies -956.511467 Eh
Sum of electronic and thermal Energies -956.495663 Eh
Sum of electronic and thermal Enthalpies -956.494718 Eh
Sum of electronic and thermal Free Energies -956.556009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6142 -1.3856 -0.5685 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3993 -109.2588 -97.9262 5.2620 2.4393 2.0163

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