GENERAL INFO

Title: ts4-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H13FNO2
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: -541.004450762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1837 -0.4119 1.0183 3.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7567 -49.2560 -48.4431 -3.9518 -10.8743 0.8323

JOB |

Energies

Energy Value Units
SCF Done: -541.004450762 Eh
Zero-point correction 0.188312 Eh
Thermal correction to Energy 0.203944 Eh
Thermal correction to Enthalpy 0.204888 Eh
Thermal correction to Gibbs Free Energy 0.141713 Eh
Sum of electronic and zero-point Energies -540.816138 Eh
Sum of electronic and thermal Energies -540.800507 Eh
Sum of electronic and thermal Enthalpies -540.799563 Eh
Sum of electronic and thermal Free Energies -540.862738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1837 -0.4119 1.0183 3.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7567 -49.2560 -48.4431 -3.9518 -10.8743 0.8323

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