GENERAL INFO

Title: ts4-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO2
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: -502.939980535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8229 -0.5081 1.2474 3.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8438 -44.8636 -40.3495 -3.5309 -12.0300 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -502.939980535 Eh
Zero-point correction 0.183678 Eh
Thermal correction to Energy 0.198366 Eh
Thermal correction to Enthalpy 0.199310 Eh
Thermal correction to Gibbs Free Energy 0.140027 Eh
Sum of electronic and zero-point Energies -502.756302 Eh
Sum of electronic and thermal Energies -502.741614 Eh
Sum of electronic and thermal Enthalpies -502.740670 Eh
Sum of electronic and thermal Free Energies -502.799954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8229 -0.5081 1.2474 3.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8438 -44.8636 -40.3495 -3.5309 -12.0300 -0.0677

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