GENERAL INFO

Title: 000083569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 3 N 1 O 4
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: -1039.80786503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0020 -4.0194 -2.7548 5.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9324 -103.5100 -104.4991 6.5221 -2.5931 1.7265

JOB |

Energies

Energy Value Units
SCF Done: -1039.80788827 Eh
Zero-point correction 0.171748 Eh
Thermal correction to Energy 0.188825 Eh
Thermal correction to Enthalpy 0.189769 Eh
Thermal correction to Gibbs Free Energy 0.123382 Eh
Sum of electronic and zero-point Energies -1039.636140 Eh
Sum of electronic and thermal Energies -1039.619064 Eh
Sum of electronic and thermal Enthalpies -1039.618119 Eh
Sum of electronic and thermal Free Energies -1039.684506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9501 -4.6743 -1.4845 5.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9154 -102.5425 -105.3340 5.4562 -4.1777 1.4499

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