GENERAL INFO

Title: ts5-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO3
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: -776.555004715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7805 1.3133 2.5304 5.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9408 -57.5592 -47.9033 -8.3767 -8.8509 -1.9048

JOB |

Energies

Energy Value Units
SCF Done: -776.555004715 Eh
Zero-point correction 0.172103 Eh
Thermal correction to Energy 0.189055 Eh
Thermal correction to Enthalpy 0.189999 Eh
Thermal correction to Gibbs Free Energy 0.124688 Eh
Sum of electronic and zero-point Energies -776.382901 Eh
Sum of electronic and thermal Energies -776.365950 Eh
Sum of electronic and thermal Enthalpies -776.365006 Eh
Sum of electronic and thermal Free Energies -776.430317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7805 1.3133 2.5304 5.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9408 -57.5592 -47.9033 -8.3767 -8.8509 -1.9048

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