GENERAL INFO

Title: 000009556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 F 7 N 1 O 1
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: -1212.27609232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3868 -0.7940 -2.2068 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8697 -113.0350 -103.8874 1.5668 1.9195 -0.3053

JOB |

Energies

Energy Value Units
SCF Done: -1212.27609804 Eh
Zero-point correction 0.150330 Eh
Thermal correction to Energy 0.167648 Eh
Thermal correction to Enthalpy 0.168592 Eh
Thermal correction to Gibbs Free Energy 0.102663 Eh
Sum of electronic and zero-point Energies -1212.125768 Eh
Sum of electronic and thermal Energies -1212.108450 Eh
Sum of electronic and thermal Enthalpies -1212.107506 Eh
Sum of electronic and thermal Free Energies -1212.173435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4658 1.5753 -1.5236 4.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3777 -104.6388 -112.3938 -1.3962 2.7483 -2.2608

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