GENERAL INFO

Title: 000200908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 N 4
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: -628.199052834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 -2.2203 -0.0408 2.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4176 -70.8291 -74.5941 2.4700 7.5413 1.5675

JOB |

Energies

Energy Value Units
SCF Done: -628.199024543 Eh
Zero-point correction 0.164669 Eh
Thermal correction to Energy 0.176228 Eh
Thermal correction to Enthalpy 0.177172 Eh
Thermal correction to Gibbs Free Energy 0.126443 Eh
Sum of electronic and zero-point Energies -628.034356 Eh
Sum of electronic and thermal Energies -628.022796 Eh
Sum of electronic and thermal Enthalpies -628.021852 Eh
Sum of electronic and thermal Free Energies -628.072581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2755 -2.2020 -0.0841 2.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3413 -72.2360 -76.2268 -2.0630 6.3097 -0.3406

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