GENERAL INFO

Title: 000278863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FN3O2
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: -914.719225851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6113 4.3796 -0.0037 5.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0056 -115.8074 -112.7171 1.0833 0.5456 -3.6850

JOB |

Energies

Energy Value Units
SCF Done: -914.719217274 Eh
Zero-point correction 0.208383 Eh
Thermal correction to Energy 0.223698 Eh
Thermal correction to Enthalpy 0.224642 Eh
Thermal correction to Gibbs Free Energy 0.164206 Eh
Sum of electronic and zero-point Energies -914.510835 Eh
Sum of electronic and thermal Energies -914.495520 Eh
Sum of electronic and thermal Enthalpies -914.494575 Eh
Sum of electronic and thermal Free Energies -914.555012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2178 3.9555 0.0041 5.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8183 -115.5307 -112.8849 2.6959 -0.9521 3.8384

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