GENERAL INFO

Title: 000238583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F3N2O4
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: -1055.79298144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0830 1.4108 0.2621 10.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0707 -107.5713 -103.2434 -14.3676 0.1122 0.1078

JOB |

Energies

Energy Value Units
SCF Done: -1055.79297712 Eh
Zero-point correction 0.158611 Eh
Thermal correction to Energy 0.175716 Eh
Thermal correction to Enthalpy 0.176660 Eh
Thermal correction to Gibbs Free Energy 0.111244 Eh
Sum of electronic and zero-point Energies -1055.634367 Eh
Sum of electronic and thermal Energies -1055.617261 Eh
Sum of electronic and thermal Enthalpies -1055.616317 Eh
Sum of electronic and thermal Free Energies -1055.681733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0996 1.3137 -0.0489 10.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7778 -107.7447 -103.2507 14.7031 1.0234 -0.2388

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