GENERAL INFO

Title: ts4-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11FNO2
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: -501.682731597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8341 0.5899 -0.5477 4.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5480 -33.1934 -45.2173 5.3576 -0.9031 0.2434

JOB |

Energies

Energy Value Units
SCF Done: -501.682731597 Eh
Zero-point correction 0.163029 Eh
Thermal correction to Energy 0.175653 Eh
Thermal correction to Enthalpy 0.176597 Eh
Thermal correction to Gibbs Free Energy 0.123533 Eh
Sum of electronic and zero-point Energies -501.519703 Eh
Sum of electronic and thermal Energies -501.507079 Eh
Sum of electronic and thermal Enthalpies -501.506135 Eh
Sum of electronic and thermal Free Energies -501.559199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8341 0.5899 -0.5477 4.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5480 -33.1934 -45.2173 5.3576 -0.9031 0.2434

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