GENERAL INFO

Title: ts5-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H7F3NO2
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: -622.732160109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1889 -1.5043 -2.4562 6.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8294 -45.2013 -41.5714 -0.4718 2.5124 0.1820

JOB |

Energies

Energy Value Units
SCF Done: -622.732160109 Eh
Zero-point correction 0.109495 Eh
Thermal correction to Energy 0.122490 Eh
Thermal correction to Enthalpy 0.123434 Eh
Thermal correction to Gibbs Free Energy 0.067846 Eh
Sum of electronic and zero-point Energies -622.622666 Eh
Sum of electronic and thermal Energies -622.609670 Eh
Sum of electronic and thermal Enthalpies -622.608726 Eh
Sum of electronic and thermal Free Energies -622.664314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1889 -1.5043 -2.4562 6.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8294 -45.2013 -41.5714 -0.4718 2.5124 0.1820

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