GENERAL INFO

Title: 000261382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169235
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: -1019.70528938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8181 2.1397 0.5080 2.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0973 -118.2764 -100.8179 9.3975 3.4015 -0.4550

JOB |

Energies

Energy Value Units
SCF Done: -1019.70526259 Eh
Zero-point correction 0.170543 Eh
Thermal correction to Energy 0.186074 Eh
Thermal correction to Enthalpy 0.187018 Eh
Thermal correction to Gibbs Free Energy 0.126476 Eh
Sum of electronic and zero-point Energies -1019.534719 Eh
Sum of electronic and thermal Energies -1019.519189 Eh
Sum of electronic and thermal Enthalpies -1019.518245 Eh
Sum of electronic and thermal Free Energies -1019.578786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8410 -2.1255 -0.5312 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0403 -114.8356 -104.3477 10.3855 0.0814 -6.4054

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