GENERAL INFO

Title: 000291639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6F3NO4
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: -924.536703108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9605 -2.2794 1.1822 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1337 -93.0655 -81.6277 13.4251 -3.8407 -0.8506

JOB |

Energies

Energy Value Units
SCF Done: -924.536686534 Eh
Zero-point correction 0.134031 Eh
Thermal correction to Energy 0.147949 Eh
Thermal correction to Enthalpy 0.148893 Eh
Thermal correction to Gibbs Free Energy 0.090799 Eh
Sum of electronic and zero-point Energies -924.402656 Eh
Sum of electronic and thermal Energies -924.388738 Eh
Sum of electronic and thermal Enthalpies -924.387793 Eh
Sum of electronic and thermal Free Energies -924.445887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8740 -2.3700 1.0651 2.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4491 -92.8786 -81.5401 13.5439 -1.0417 -2.5369

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