GENERAL INFO

Title: 000248702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11FN2
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: -824.540090186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9412 3.8771 -0.7215 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5144 -106.2679 -111.1983 -23.6145 6.1291 -5.2616

JOB |

Energies

Energy Value Units
SCF Done: -824.540075816 Eh
Zero-point correction 0.223963 Eh
Thermal correction to Energy 0.238841 Eh
Thermal correction to Enthalpy 0.239785 Eh
Thermal correction to Gibbs Free Energy 0.180110 Eh
Sum of electronic and zero-point Energies -824.316113 Eh
Sum of electronic and thermal Energies -824.301235 Eh
Sum of electronic and thermal Enthalpies -824.300291 Eh
Sum of electronic and thermal Free Energies -824.359966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7815 4.0010 0.3742 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9703 -106.0141 -113.6210 -25.6276 -0.5994 -3.7340

Report data Creative Commons License
This HTML file Creative Commons License