GENERAL INFO

Title: 000284564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3NO2
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: -851.569024317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6144 5.6430 0.2762 5.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1787 -83.6309 -89.2083 -4.7234 -0.3975 0.3729

JOB |

Energies

Energy Value Units
SCF Done: -851.569028580 Eh
Zero-point correction 0.159947 Eh
Thermal correction to Energy 0.174111 Eh
Thermal correction to Enthalpy 0.175055 Eh
Thermal correction to Gibbs Free Energy 0.118169 Eh
Sum of electronic and zero-point Energies -851.409081 Eh
Sum of electronic and thermal Energies -851.394918 Eh
Sum of electronic and thermal Enthalpies -851.393973 Eh
Sum of electronic and thermal Free Energies -851.450860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6625 5.6357 -0.0086 5.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3731 -83.2944 -89.2333 4.2625 -0.0347 0.0037

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