GENERAL INFO

Title: 000138012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 6 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: -960.663386715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5021 0.0113 0.0014 4.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9062 -86.4392 -83.4320 -0.0248 -0.0199 -6.5872

JOB |

Energies

Energy Value Units
SCF Done: -960.663392860 Eh
Zero-point correction 0.120807 Eh
Thermal correction to Energy 0.134110 Eh
Thermal correction to Enthalpy 0.135054 Eh
Thermal correction to Gibbs Free Energy 0.077518 Eh
Sum of electronic and zero-point Energies -960.542586 Eh
Sum of electronic and thermal Energies -960.529283 Eh
Sum of electronic and thermal Enthalpies -960.528339 Eh
Sum of electronic and thermal Free Energies -960.585875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5021 0.0002 0.0004 4.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5797 -90.2588 -79.6133 -0.0033 0.0003 4.1616

Report data Creative Commons License
This HTML file Creative Commons License