GENERAL INFO

Title: 000147286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 4 N 2
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: -817.474222928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5843 -5.8313 2.4964 6.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0305 -79.4323 -84.9563 2.2881 -3.3402 -0.9851

JOB |

Energies

Energy Value Units
SCF Done: -817.474218226 Eh
Zero-point correction 0.150880 Eh
Thermal correction to Energy 0.164552 Eh
Thermal correction to Enthalpy 0.165496 Eh
Thermal correction to Gibbs Free Energy 0.109497 Eh
Sum of electronic and zero-point Energies -817.323338 Eh
Sum of electronic and thermal Energies -817.309666 Eh
Sum of electronic and thermal Enthalpies -817.308722 Eh
Sum of electronic and thermal Free Energies -817.364721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 6.5384 -0.0038 6.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6307 -78.9172 -84.2843 -0.0064 3.5054 0.0192

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