GENERAL INFO

Title: 000249357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9FN4
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: -628.303755404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1854 -3.6083 -0.0001 5.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9841 -69.7971 -81.1134 3.4050 0.0047 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -628.303752084 Eh
Zero-point correction 0.165503 Eh
Thermal correction to Energy 0.177247 Eh
Thermal correction to Enthalpy 0.178191 Eh
Thermal correction to Gibbs Free Energy 0.126962 Eh
Sum of electronic and zero-point Energies -628.138249 Eh
Sum of electronic and thermal Energies -628.126505 Eh
Sum of electronic and thermal Enthalpies -628.125561 Eh
Sum of electronic and thermal Free Energies -628.176790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2599 3.5201 -0.0001 5.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0676 -69.9096 -81.1133 2.1631 -0.0043 0.0020

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