GENERAL INFO

Title: 000249636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153191
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: -628.304943404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2231 2.9133 -0.0010 6.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2225 -65.5646 -81.0983 0.0725 -0.0083 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -628.304943542 Eh
Zero-point correction 0.165440 Eh
Thermal correction to Energy 0.177162 Eh
Thermal correction to Enthalpy 0.178106 Eh
Thermal correction to Gibbs Free Energy 0.126921 Eh
Sum of electronic and zero-point Energies -628.139503 Eh
Sum of electronic and thermal Energies -628.127782 Eh
Sum of electronic and thermal Enthalpies -628.126838 Eh
Sum of electronic and thermal Free Energies -628.178023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2722 2.8059 0.0010 6.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7090 -65.5982 -81.0982 0.6330 -0.0075 -0.0012

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