GENERAL INFO

Title: 000261390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F3N2O2
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: -1019.71488401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3325 2.9378 -1.0541 3.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7763 -118.3557 -108.8339 5.2260 -1.8989 -0.1840

JOB |

Energies

Energy Value Units
SCF Done: -1019.71487175 Eh
Zero-point correction 0.170992 Eh
Thermal correction to Energy 0.186438 Eh
Thermal correction to Enthalpy 0.187383 Eh
Thermal correction to Gibbs Free Energy 0.126926 Eh
Sum of electronic and zero-point Energies -1019.543880 Eh
Sum of electronic and thermal Energies -1019.528433 Eh
Sum of electronic and thermal Enthalpies -1019.527489 Eh
Sum of electronic and thermal Free Energies -1019.587945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4042 -2.8421 -1.2112 3.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0303 -118.0205 -108.9152 4.9798 2.2046 -0.3578

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