GENERAL INFO

Title: ts1-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H9FNO
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: -387.195603950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1970 4.2542 0.0671 5.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7586 -31.5078 -34.7149 7.7458 0.8736 -1.0508

JOB |

Energies

Energy Value Units
SCF Done: -387.195603950 Eh
Zero-point correction 0.129759 Eh
Thermal correction to Energy 0.139851 Eh
Thermal correction to Enthalpy 0.140795 Eh
Thermal correction to Gibbs Free Energy 0.094116 Eh
Sum of electronic and zero-point Energies -387.065845 Eh
Sum of electronic and thermal Energies -387.055753 Eh
Sum of electronic and thermal Enthalpies -387.054809 Eh
Sum of electronic and thermal Free Energies -387.101488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1970 4.2542 0.0671 5.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7586 -31.5078 -34.7149 7.7458 0.8736 -1.0508

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