GENERAL INFO

Title: 000220953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8F6N2
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: -1245.45696326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5839 -129.2560 -121.9807 0.0065 -34.1630 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1245.45705581 Eh
Zero-point correction 0.192932 Eh
Thermal correction to Energy 0.210977 Eh
Thermal correction to Enthalpy 0.211921 Eh
Thermal correction to Gibbs Free Energy 0.143010 Eh
Sum of electronic and zero-point Energies -1245.264124 Eh
Sum of electronic and thermal Energies -1245.246079 Eh
Sum of electronic and thermal Enthalpies -1245.245135 Eh
Sum of electronic and thermal Free Energies -1245.314046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2784 -108.2787 -129.2588 -28.8846 -0.0028 -0.0006

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