GENERAL INFO

Title: 000247810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FN3O
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: -878.876005790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2242 -5.2016 0.6524 5.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4350 -100.6357 -111.7721 -6.7865 -0.6685 2.9581

JOB |

Energies

Energy Value Units
SCF Done: -878.876017781 Eh
Zero-point correction 0.232090 Eh
Thermal correction to Energy 0.248869 Eh
Thermal correction to Enthalpy 0.249813 Eh
Thermal correction to Gibbs Free Energy 0.184968 Eh
Sum of electronic and zero-point Energies -878.643928 Eh
Sum of electronic and thermal Energies -878.627149 Eh
Sum of electronic and thermal Enthalpies -878.626204 Eh
Sum of electronic and thermal Free Energies -878.691049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1950 5.1788 0.8208 5.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4943 -100.5262 -112.0288 -6.3612 0.8096 -2.7251

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