GENERAL INFO

Title: ts4-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337931
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: -387.198928199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9866 -1.6117 0.3204 4.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3228 -31.6198 -33.7127 5.0430 -1.1530 -0.5427

JOB |

Energies

Energy Value Units
SCF Done: -387.198928199 Eh
Zero-point correction 0.129490 Eh
Thermal correction to Energy 0.139665 Eh
Thermal correction to Enthalpy 0.140610 Eh
Thermal correction to Gibbs Free Energy 0.093985 Eh
Sum of electronic and zero-point Energies -387.069438 Eh
Sum of electronic and thermal Energies -387.059263 Eh
Sum of electronic and thermal Enthalpies -387.058319 Eh
Sum of electronic and thermal Free Energies -387.104944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9866 -1.6117 0.3204 4.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3228 -31.6198 -33.7127 5.0430 -1.1530 -0.5427

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