GENERAL INFO

Title: prod4-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H6F4N
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: -647.804500417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2724 -0.8409 2.2668 4.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7742 -50.2425 -45.3416 -0.3700 -3.1199 0.2302

JOB |

Energies

Energy Value Units
SCF Done: -647.804500417 Eh
Zero-point correction 0.114324 Eh
Thermal correction to Energy 0.124460 Eh
Thermal correction to Enthalpy 0.125404 Eh
Thermal correction to Gibbs Free Energy 0.076871 Eh
Sum of electronic and zero-point Energies -647.690177 Eh
Sum of electronic and thermal Energies -647.680040 Eh
Sum of electronic and thermal Enthalpies -647.679096 Eh
Sum of electronic and thermal Free Energies -647.727629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2724 -0.8409 2.2668 4.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7742 -50.2425 -45.3416 -0.3700 -3.1199 0.2302

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