GENERAL INFO

Title: 000226039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9FN2
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: -671.123673689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2494 0.0106 -0.2212 2.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0107 -91.0597 -74.0584 -0.0337 -1.8277 -0.0721

JOB |

Energies

Energy Value Units
SCF Done: -671.123667963 Eh
Zero-point correction 0.178370 Eh
Thermal correction to Energy 0.190343 Eh
Thermal correction to Enthalpy 0.191287 Eh
Thermal correction to Gibbs Free Energy 0.138584 Eh
Sum of electronic and zero-point Energies -670.945298 Eh
Sum of electronic and thermal Energies -670.933325 Eh
Sum of electronic and thermal Enthalpies -670.932381 Eh
Sum of electronic and thermal Free Energies -670.985084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2476 0.2393 0.0015 2.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6500 -74.0893 -91.0602 -1.8715 0.0031 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License