GENERAL INFO

Title: 000285361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5F3N2O4
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: -1092.74851899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7760 -6.0463 -2.8135 6.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9870 -115.9658 -108.4928 12.5173 -4.5068 0.4213

JOB |

Energies

Energy Value Units
SCF Done: -1092.74850662 Eh
Zero-point correction 0.144416 Eh
Thermal correction to Energy 0.160583 Eh
Thermal correction to Enthalpy 0.161528 Eh
Thermal correction to Gibbs Free Energy 0.097615 Eh
Sum of electronic and zero-point Energies -1092.604091 Eh
Sum of electronic and thermal Energies -1092.587923 Eh
Sum of electronic and thermal Enthalpies -1092.586979 Eh
Sum of electronic and thermal Free Energies -1092.650891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6143 -5.9900 -3.0236 6.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9300 -115.4889 -108.6664 13.7385 -3.6627 0.1043

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