GENERAL INFO

Title: ts4-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H11FNO2
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: -463.629678122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6313 -0.8747 1.7941 3.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4341 -38.8844 -33.0568 -0.4627 -12.6694 -0.7135

JOB |

Energies

Energy Value Units
SCF Done: -463.629678122 Eh
Zero-point correction 0.154399 Eh
Thermal correction to Energy 0.167906 Eh
Thermal correction to Enthalpy 0.168850 Eh
Thermal correction to Gibbs Free Energy 0.112568 Eh
Sum of electronic and zero-point Energies -463.475279 Eh
Sum of electronic and thermal Energies -463.461772 Eh
Sum of electronic and thermal Enthalpies -463.460828 Eh
Sum of electronic and thermal Free Energies -463.517110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6313 -0.8747 1.7941 3.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4341 -38.8844 -33.0568 -0.4627 -12.6694 -0.7135

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