GENERAL INFO

Title: prod4-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H8FN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -518.556409331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1213 0.1924 1.1900 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3006 -47.4498 -48.8854 2.3134 -2.0887 0.2479

JOB |

Energies

Energy Value Units
SCF Done: -518.556409331 Eh
Zero-point correction 0.150154 Eh
Thermal correction to Energy 0.160179 Eh
Thermal correction to Enthalpy 0.161124 Eh
Thermal correction to Gibbs Free Energy 0.112467 Eh
Sum of electronic and zero-point Energies -518.406256 Eh
Sum of electronic and thermal Energies -518.396230 Eh
Sum of electronic and thermal Enthalpies -518.395286 Eh
Sum of electronic and thermal Free Energies -518.443942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1213 0.1924 1.1900 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3006 -47.4498 -48.8854 2.3134 -2.0887 0.2479

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