GENERAL INFO

Title: ts2-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11FNO
Calculation type: Geometry optimization TS
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: -426.511790873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5415 4.4762 0.7294 4.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9913 -39.6459 -40.3642 8.1706 -0.0538 -2.2293

JOB |

Energies

Energy Value Units
SCF Done: -426.511790873 Eh
Zero-point correction 0.159234 Eh
Thermal correction to Energy 0.170389 Eh
Thermal correction to Enthalpy 0.171333 Eh
Thermal correction to Gibbs Free Energy 0.122174 Eh
Sum of electronic and zero-point Energies -426.352557 Eh
Sum of electronic and thermal Energies -426.341402 Eh
Sum of electronic and thermal Enthalpies -426.340458 Eh
Sum of electronic and thermal Free Energies -426.389617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5415 4.4762 0.7294 4.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9913 -39.6459 -40.3642 8.1706 -0.0538 -2.2293

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