GENERAL INFO

Title: ts2-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337950
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: -502.944974307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5100 -1.5743 -3.1493 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9504 -43.6786 -19.9699 -2.6459 11.3654 -4.8514

JOB |

Energies

Energy Value Units
SCF Done: -502.944974307 Eh
Zero-point correction 0.184333 Eh
Thermal correction to Energy 0.198537 Eh
Thermal correction to Enthalpy 0.199482 Eh
Thermal correction to Gibbs Free Energy 0.142673 Eh
Sum of electronic and zero-point Energies -502.760642 Eh
Sum of electronic and thermal Energies -502.746437 Eh
Sum of electronic and thermal Enthalpies -502.745493 Eh
Sum of electronic and thermal Free Energies -502.802302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5100 -1.5743 -3.1493 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9504 -43.6786 -19.9699 -2.6459 11.3654 -4.8514

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