GENERAL INFO

Title: 000255084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13FN2
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: -863.859333470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3796 0.3623 -2.2106 2.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2366 -105.7252 -111.7895 2.5341 -16.3893 0.9124

JOB |

Energies

Energy Value Units
SCF Done: -863.859277638 Eh
Zero-point correction 0.256170 Eh
Thermal correction to Energy 0.271364 Eh
Thermal correction to Enthalpy 0.272308 Eh
Thermal correction to Gibbs Free Energy 0.212400 Eh
Sum of electronic and zero-point Energies -863.603108 Eh
Sum of electronic and thermal Energies -863.587914 Eh
Sum of electronic and thermal Enthalpies -863.586969 Eh
Sum of electronic and thermal Free Energies -863.646878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3446 -0.0122 2.2604 2.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8450 -105.5917 -111.3893 0.0321 -16.2971 0.0000

Report data Creative Commons License
This HTML file Creative Commons License