GENERAL INFO

Title: prod2-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H9FN
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: -350.166694263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4294 0.6136 4.5527 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4339 -35.0032 -22.8203 -0.4022 -0.5281 1.1705

JOB |

Energies

Energy Value Units
SCF Done: -350.166694263 Eh
Zero-point correction 0.137233 Eh
Thermal correction to Energy 0.145726 Eh
Thermal correction to Enthalpy 0.146670 Eh
Thermal correction to Gibbs Free Energy 0.103233 Eh
Sum of electronic and zero-point Energies -350.029462 Eh
Sum of electronic and thermal Energies -350.020969 Eh
Sum of electronic and thermal Enthalpies -350.020025 Eh
Sum of electronic and thermal Free Energies -350.063462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4294 0.6136 4.5527 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4339 -35.0032 -22.8203 -0.4022 -0.5281 1.1705

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