GENERAL INFO

Title: 000069559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 2 N 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: -561.603485676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6177 0.0019 -1.9726 5.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5565 -64.6617 -62.7524 0.0096 -11.5242 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -561.603480824 Eh
Zero-point correction 0.108377 Eh
Thermal correction to Energy 0.117845 Eh
Thermal correction to Enthalpy 0.118789 Eh
Thermal correction to Gibbs Free Energy 0.072143 Eh
Sum of electronic and zero-point Energies -561.495104 Eh
Sum of electronic and thermal Energies -561.485636 Eh
Sum of electronic and thermal Enthalpies -561.484692 Eh
Sum of electronic and thermal Free Energies -561.531337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5356 0.0001 -2.1545 5.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7980 -64.6616 -63.8255 0.0113 -11.7596 -0.0035

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