GENERAL INFO

Title: ts5-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H9F3NO2
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: -662.071183132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0231 0.9780 3.5207 5.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9840 -47.7106 -38.9256 -5.2002 -11.9941 0.4317

JOB |

Energies

Energy Value Units
SCF Done: -662.071183132 Eh
Zero-point correction 0.138539 Eh
Thermal correction to Energy 0.153018 Eh
Thermal correction to Enthalpy 0.153962 Eh
Thermal correction to Gibbs Free Energy 0.094966 Eh
Sum of electronic and zero-point Energies -661.932644 Eh
Sum of electronic and thermal Energies -661.918165 Eh
Sum of electronic and thermal Enthalpies -661.917221 Eh
Sum of electronic and thermal Free Energies -661.976217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0231 0.9780 3.5207 5.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9840 -47.7106 -38.9256 -5.2002 -11.9941 0.4317

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